Molecule

H2-6-Hydroxymethylpterin

AlkaPlorer ID: AK033398

Synonym: None

IUPAC Name: (2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methyl phosphono hydrogen phosphate

Structure

SMILES: N=C1N=C(O)C2=C(NCC(COP(=O)(O)OP(=O)(O)O)=N2)N1

InChI: InChI=1S/C7H11N5O8P2/c8-7-11-5-4(6(13)12-7)10-3(1-9-5)2-19-22(17,18)20-21(14,15)16/h1-2H2,(H,17,18)(H2,14,15,16)(H4,8,9,11,12,13)

InChIKey: FCQGJGLSOWZZON-UHFFFAOYSA-N

Reference

D-erythro-neopterin biosynthesis in the methanogenic archaea Methanococcus thermophila and Methanobacterium thermoautotrophicum deltaH

PubChem CID: 135398612

CAS: 3545-84-4

LOTUS: LTS0109756

SuperNatural Ⅲ: SN0082112

COCONUT: CNP0352828

{

NPAtlas: NPA008660

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Methanobacterium	Methanobacteriaceae	Methanobacteriales	Methanobacteria	Euryarchaeota	None	Archaea

Properties Information

Molecule Weight: 355.14

TPSA？: 210.44

MolLogP？: -0.6809300000000003

Number of H-Donors: 7

Number of H-Acceptors: 9

RingCount: 2

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	786-0	GI50	100000.0	nM	None
Homo sapiens	A498	GI50	100000.0	nM	None
Homo sapiens	A549	GI50	100000.0	nM	None
Homo sapiens	ACHN	GI50	100000.0	nM	None
Homo sapiens	BT-549	GI50	100000.0	nM	None
Homo sapiens	CAKI-1	GI50	100000.0	nM	None
Homo sapiens	CCRF-CEM	GI50	100000.0	nM	None
Homo sapiens	COLO 205	GI50	100000.0	nM	None
Homo sapiens	DU-145	GI50	100000.0	nM	None
Homo sapiens	EKVX	GI50	100000.0	nM	None
Homo sapiens	HCC 2998	GI50	100000.0	nM	None
Homo sapiens	HCT-116	GI50	100000.0	nM	None
Homo sapiens	HCT-15	GI50	100000.0	nM	None
Homo sapiens	HL-60	GI50	100000.0	nM	None
Homo sapiens	HOP-62	GI50	100000.0	nM	None
Homo sapiens	Hs-578T	GI50	100000.0	nM	None
Homo sapiens	HT-29	GI50	100000.0	nM	None
Homo sapiens	IGROV-1	GI50	100000.0	nM	None
Homo sapiens	K562	GI50	100000.0	nM	None
Homo sapiens	KM12	GI50	100000.0	nM	None
Homo sapiens	LOX IMVI	GI50	100000.0	nM	None
Homo sapiens	M14	GI50	100000.0	nM	None
Homo sapiens	Malme-3M	GI50	100000.0	nM	None
Homo sapiens	MCF7	GI50	100000.0	nM	None
Homo sapiens	MDA-MB-231	GI50	100000.0	nM	None
Homo sapiens	MDA-MB-435	GI50	100000.0	nM	None
Homo sapiens	MDA-N	GI50	100000.0	nM	None
Homo sapiens	MOLT-4	GI50	100000.0	nM	None
Homo sapiens	NCI/ADR-RES	GI50	100000.0	nM	None
Homo sapiens	NCI-H226	GI50	100000.0	nM	None
Homo sapiens	NCI-H23	GI50	100000.0	nM	None
Homo sapiens	NCI-H322M	GI50	100000.0	nM	None
Homo sapiens	NCI-H522	GI50	100000.0	nM	None
Homo sapiens	OVCAR-5	GI50	100000.0	nM	None
Homo sapiens	OVCAR-8	GI50	100000.0	nM	None
Homo sapiens	PC-3	GI50	100000.0	nM	None
Homo sapiens	RPMI-8226	GI50	100000.0	nM	None
Homo sapiens	RXF 393	GI50	100000.0	nM	None
Homo sapiens	SF-268	GI50	100000.0	nM	None
Homo sapiens	SF-295	GI50	100000.0	nM	None
Homo sapiens	SF-539	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-2	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-28	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-5	GI50	100000.0	nM	None
Homo sapiens	SK-OV-3	GI50	100000.0	nM	None
Homo sapiens	SN12C	GI50	100000.0	nM	None
Homo sapiens	SNB-19	GI50	100000.0	nM	None
Homo sapiens	SNB-75	GI50	100000.0	nM	None
Homo sapiens	SR	GI50	100000.0	nM	None
Homo sapiens	SW-620	GI50	100000.0	nM	None
Homo sapiens	T47D	GI50	100000.0	nM	None
Homo sapiens	TK-10	GI50	100000.0	nM	None
Homo sapiens	U-251	GI50	100000.0	nM	None
Homo sapiens	UACC-257	GI50	100000.0	nM	None
Homo sapiens	UACC-62	GI50	100000.0	nM	None
Homo sapiens	UO-31	GI50	100000.0	nM	None

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT014956	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Cc1cc(NS(=O)(=O)c2ccc(NCC3=Nc4c([nH]c(=N)[nH]c4=O)NC3)cc2)no1	enzymemap_40080
AKRT014957	Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1.Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Cc1cc(NS(=O)(=O)c2ccc(NCC3=Nc4c(nc(N)[nH]c4=O)NC3)cc2)no1	enzymemap_40080
AKRT015493	Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Cc1nnc(NS(=O)(=O)c2ccc(NCC3=Nc4c([nH]c(=N)[nH]c4=O)NC3)cc2)s1	enzymemap_40085
AKRT016711	N=c1[nH]c2c(c(=O)[nH]1)N=C(CO)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2	enzymemap_48325
AKRT020597	Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	enzymemap_40074
AKRT020598	Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	enzymemap_40074
AKRT020604	Nc1ccc(C(=O)O)c(O)c1.Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)c(O)c1)CN2	53732
AKRT020608	Nc1ccc(C(=O)O)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2	enzymemap_40075
AKRT020610	Nc1ccc(C(=O)O)cc1.Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2	MNXR155814
AKRT020631	Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO)cc1)CN2	enzymemap_39807
AKRT020658	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc(S(=O)(=O)Nc3nccs3)cc1)CN2	enzymemap_40088
AKRT020660	Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc(S(=O)(=O)c3ccc(N)cc3)cc1)CN2	enzymemap_40083
AKRT020661	Nc1ccc(S(N)(=O)=O)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc(S(N)(=O)=O)cc1)CN2	enzymemap_40087
AKRT020663	Nc1ccc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.N=c1[nH]c2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C(CNc1ccc([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)cc1)CN2	enzymemap_39806
AKRT020664	Nc1ccc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1.Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)cc1)CN2	R10339
AKRT021162	Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2	MNXR144479
AKRT021172	Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2>>Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2	H2PTERIDINEPYROPHOSPHOKIN-RXN
AKRT021173	Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2.Nc1ccc(C(=O)O)cc1>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(C(=O)O)cc1)CN2	enzymemap_40075
AKRT021174	Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2.Nc1ccc(S(=O)(=O)Nc2nccs2)cc1>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(S(=O)(=O)Nc3nccs3)cc1)CN2	enzymemap_40088
AKRT021175	Nc1nc2c(c(=O)[nH]1)N=C(COP(=O)(O)OP(=O)(O)O)CN2.Nc1ccc(S(N)(=O)=O)cc1>>Nc1nc2c(c(=O)[nH]1)N=C(CNc1ccc(S(N)(=O)=O)cc1)CN2	enzymemap_40087