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name Structure Reference Source Properties Activities Metabolism

2-amino-4-({[3,4-dihydroxy-5-(6-hydroxypurin-9-yl)oxolan-2-yl]methyl}sulfanyl)butanoic acid

AlkaPlorer ID: AK549717

Synonym: None

IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methylsulfanyl]butanoic acid

Structure

SMILES: N[C@@H](CCSC[C@H]1O[C@@H](N2C=NC3=C(O)N=CN=C32)[C@H](O)[C@@H]1O)C(=O)O

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InChI: InChI=1S/C14H19N5O6S/c15-6(14(23)24)1-2-26-3-7-9(20)10(21)13(25-7)19-5-18-8-11(19)16-4-17-12(8)22/h4-7,9-10,13,20-21H,1-3,15H2,(H,23,24)(H,16,17,22)/t6-,7+,9+,10+,13+/m0/s1

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InChIKey: VNPWVMVYUSNFAW-WFMPWKQPSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Apis cerana Apis Apidae Hymenoptera Insecta Arthropoda Metazoa Eukaryota

Properties Information

Molecule Weight: 385.4020000000001

TPSA？: 176.83999999999995

MolLogP？: -1.3137000000000008

Number of H-Donors: 5

Number of H-Acceptors: 11

RingCount: 3

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens DNA (cytosine-5)-methyltransferase 1 IC50 1000000.0 nM 10.1016/j.bmcl.2009.03.113
Homo sapiens DNA (cytosine-5)-methyltransferase 3B IC50 1000000.0 nM 10.1016/j.bmcl.2009.03.113

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT019391 N[C@@H](CCS)C(=O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O>>N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)O enzymemap_58396
AKRT019412 N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)O>>N[C@@H](CCS)C(=O)O enzymemap_58395
AKRT019413 N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)O>>N[C@@H](CCS)C(=O)O.O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O None
AKRT019414 N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O)C(=O)O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O enzymemap_58395
AKRT019415 N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@H](O)[C@@H]1O)C(=O)O>>N[C@@H](CCS)C(=O)O RXN-20698
AKRT019416 N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@H](O)[C@@H]1O)C(=O)O>>O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O RXN-20698
AKRT022211 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O>>N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(=O)nc[nH]c32)[C@H](O)[C@@H]1O)C(=O)O S-ADENOSYLHOMOCYSTEINE-DEAMINASE-RXN