4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate

C17H18N5O6S- — CID 161404053

IUPAC4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
SMILESNc1ncnc2c1ncn2[C@@H]1OC(COCc2ccc(S(=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N5O6S/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(24)13(23)11(28-17)6-27-5-9-1-3-10(4-2-9)29(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,25,26)(H2,18,19,20)/p-1/t11?,13-,14-,17-/m1/s1
InChIKeyPQCIYSSMIFRMID-LZLKQYFISA-M
MW420.43 g/mol
LogP-0.52
Rot. Bonds6

About 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate

4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate (PubChem CID 161404053) has the molecular formula C17H18N5O6S- and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate.

Molecular Properties

Compound Name4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
PubChem CID161404053
Molecular FormulaC17H18N5O6S-
Molecular Weight420.43 g/mol
Exact Mass420.10
IUPAC Name4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate
SMILESNc1ncnc2c1ncn2[C@@H]1OC(COCc2ccc(S(=O)[O-])cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H19N5O6S/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(24)13(23)11(28-17)6-27-5-9-1-3-10(4-2-9)29(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,25,26)(H2,18,19,20)/p-1/t11?,13-,14-,17-/m1/s1
InChIKeyPQCIYSSMIFRMID-LZLKQYFISA-M
XLogP-0.52
TPSA168.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate;yttrium
CID 58701491
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-chlorophenyl)methoxymethyl]oxolane-3,4-diol
CID 70869411
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(trifluoromethoxy)phenyl]methoxymethyl]oxolane-3,4-diol
CID 70869135
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methoxymethyl]oxolane-3,4-diol
CID 70869469
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 46874349
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium;hydrate
CID 175017666
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(prop-2-ynoxymethyl)oxolane-3,4-diol
CID 22885211
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] selenite
CID 86269846
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 57250654

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate?
The IUPAC name of 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate (CID 161404053) is 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate.
What is the SMILES notation for 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate?
The canonical SMILES for 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate is Nc1ncnc2c1ncn2[C@@H]1OC(COCc2ccc(S(=O)[O-])cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate?
The InChIKey is PQCIYSSMIFRMID-LZLKQYFISA-M. The full InChI is InChI=1S/C17H19N5O6S/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(24)13(23)11(28-17)6-27-5-9-1-3-10(4-2-9)29(25)26/h1-4,7-8,11,13-14,17,23-24H,5-6H2,(H,25,26)(H2,18,19,20)/p-1/t11?,13-,14-,17-/m1/s1.
What are the key properties of 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate?
4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate has a molecular weight of 420.43 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzenesulfinate is sourced from PubChem (CID 161404053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).