Molecule

H2-D-erythro-Neopterin 2',3'-cyclic phosphate

AlkaPlorer ID: AK033861

Synonym: None

IUPAC Name: 2-amino-6-[(S)-hydroxy-[(4R)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl]-7,8-dihydro-3H-pteridin-4-one

SMILES: N=C1N=C(O)C2=C(NCC([C@H](O)[C@H]3COP(=O)(O)O3)=N2)N1

InChI: InChI=1S/C9H12N5O6P/c10-9-13-7-5(8(16)14-9)12-3(1-11-7)6(15)4-2-19-21(17,18)20-4/h4,6,15H,1-2H2,(H,17,18)(H4,10,11,13,14,16)/t4-,6+/m1/s1

InChIKey: QXDMVWOCXHMTPE-XINAWCOVSA-N

PubChem CID: 135911932

LOTUS: LTS0054978

{

NPAtlas: NPA001804

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

Molecule Weight: 317.198

TPSA？: 173.13999999999996

MolLogP？: -1.0305300000000008

Number of H-Donors: 6

Number of H-Acceptors: 9

RingCount: 3

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi

AKRT ID	Reaction	Reaction Link ID
AKRT016535	N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1>>N=c1[nH]c2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)(O)O1)CN2	enzymemap_79114
AKRT016724	N=c1[nH]c2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)(O)O1)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](CO)OP(=O)(O)O)CN2	enzymemap_57801
AKRT016725	N=c1[nH]c2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)(O)O1)CN2>>N=c1[nH]c2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](O)COP(=O)(O)O)CN2	enzymemap_57798
AKRT021200	Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)(O)O1)CN2>>Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](CO)OP(=O)(O)O)CN2	RXN-12357
AKRT021201	Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)(O)O1)CN2>>Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@@H](O)COP(=O)(O)O)CN2	enzymemap_57798
AKRT021202	Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)(O)O1)CN2>>Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)COP(=O)(O)O)CN2	RXN-12356
AKRT021430	Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1>>Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H]1COP(=O)(O)O1)CN2	RXN-10063