(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol

C10H12N5O3PS — CID 153461808

IUPAC(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP=S)O1
InChIInChI=1S/C10H12N5O3PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(18-7)2-17-19-20/h3-7,16H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChIKeyZIHULFXNNRXOOZ-RRKCRQDMSA-N
MW313.28 g/mol
LogP0.40
Rot. Bonds4

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol

(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol (PubChem CID 153461808) has the molecular formula C10H12N5O3PS and a molecular weight of 313.28 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
PubChem CID153461808
Molecular FormulaC10H12N5O3PS
Molecular Weight313.28 g/mol
Exact Mass313.04
IUPAC Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP=S)O1
InChIInChI=1S/C10H12N5O3PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(18-7)2-17-19-20/h3-7,16H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChIKeyZIHULFXNNRXOOZ-RRKCRQDMSA-N
XLogP0.40
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)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,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 14823978
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
CID 131880854
CID 131880854
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol (CID 153461808) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP=S)O1.
What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol?
The InChIKey is ZIHULFXNNRXOOZ-RRKCRQDMSA-N. The full InChI is InChI=1S/C10H12N5O3PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(18-7)2-17-19-20/h3-7,16H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1.
What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol has a molecular weight of 313.28 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol is sourced from PubChem (CID 153461808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).