(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol

C19H23N5O4S — CID 69265080

IUPAC(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol
SMILESCOc1ccc(CSCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)cc1
InChIInChI=1S/C19H23N5O4S/c1-27-13-4-2-12(3-5-13)8-29-11-23-17-16-18(21-9-20-17)24(10-22-16)19-15(26)6-14(7-25)28-19/h2-5,9-10,14-15,19,25-26H,6-8,11H2,1H3,(H,20,21,23)/t14-,15+,19+/m0/s1
InChIKeyRBXTWPREAOQFDJ-QMTMVMCOSA-N
MW417.49 g/mol
LogP1.78
Rot. Bonds8

About (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol

(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol (PubChem CID 69265080) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol
PubChem CID69265080
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol
SMILESCOc1ccc(CSCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)cc1
InChIInChI=1S/C19H23N5O4S/c1-27-13-4-2-12(3-5-13)8-29-11-23-17-16-18(21-9-20-17)24(10-22-16)19-15(26)6-14(7-25)28-19/h2-5,9-10,14-15,19,25-26H,6-8,11H2,1H3,(H,20,21,23)/t14-,15+,19+/m0/s1
InChIKeyRBXTWPREAOQFDJ-QMTMVMCOSA-N
XLogP1.78
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol 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

(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
CID 123709591
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007
(2R,5S)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001
(5R)-2-(6-aminopurin-9-yl)-5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolane-3,4-diol
CID 70006116
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
4-[[3-[[9-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]methoxy]benzaldehyde
CID 87829845

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol (CID 69265080) is (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol is COc1ccc(CSCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C[C@H]2O)cc1.
What is the InChIKey of (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol?
The InChIKey is RBXTWPREAOQFDJ-QMTMVMCOSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-27-13-4-2-12(3-5-13)8-29-11-23-17-16-18(21-9-20-17)24(10-22-16)19-15(26)6-14(7-25)28-19/h2-5,9-10,14-15,19,25-26H,6-8,11H2,1H3,(H,20,21,23)/t14-,15+,19+/m0/s1.
What are the key properties of (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol?
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol has a molecular weight of 417.49 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol is sourced from PubChem (CID 69265080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).