[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol

C10H14N5O4PS2 — CID 85146722

IUPAC[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2C1CC(OP(O)(=S)S)C(CO)O1
InChIInChI=1S/C10H14N5O4PS2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)18-7)19-20(17,21)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,21,22)
InChIKeyVUXCMGPUYRXSNC-UHFFFAOYSA-N
MW363.36 g/mol
LogP0.22
Rot. Bonds4

About [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol

[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol (PubChem CID 85146722) has the molecular formula C10H14N5O4PS2 and a molecular weight of 363.36 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
PubChem CID85146722
Molecular FormulaC10H14N5O4PS2
Molecular Weight363.36 g/mol
Exact Mass363.02
IUPAC Name[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
SMILESNc1ncnc2c1ncn2C1CC(OP(O)(=S)S)C(CO)O1
InChIInChI=1S/C10H14N5O4PS2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)18-7)19-20(17,21)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,21,22)
InChIKeyVUXCMGPUYRXSNC-UHFFFAOYSA-N
XLogP0.22
TPSA128.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol 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,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
CID 58932302
(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
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-sulfanylphosphinic acid
CID 89457486
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 87504201
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] prop-2-enoate
CID 10402813
1-[(5R)-5-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 149246791

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol?
The IUPAC name of [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol (CID 85146722) is [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol is Nc1ncnc2c1ncn2C1CC(OP(O)(=S)S)C(CO)O1.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol?
The InChIKey is VUXCMGPUYRXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O4PS2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(6(2-16)18-7)19-20(17,21)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,21,22).
What are the key properties of [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol?
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol has a molecular weight of 363.36 g/mol, XLogP of 0.22, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol is sourced from PubChem (CID 85146722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).