(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol

C21H26N9O7PS — CID 10167067

IUPAC(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
SMILESNc1ncnc2c1ccn2[C@H]1C[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O1
InChIInChI=1S/C21H26N9O7PS/c22-18-10-1-2-29(20(10)26-7-24-18)16-4-12(13(5-31)35-16)37-38(33,39)34-6-14-11(32)3-15(36-14)30-9-28-17-19(23)25-8-27-21(17)30/h1-2,7-9,11-16,31-32H,3-6H2,(H,33,39)(H2,22,24,26)(H2,23,25,27)/t11-,12-,13+,14+,15+,16+,38?/m0/s1
InChIKeyMKMYFBYQEJBOMK-LLKNLUPTSA-N
MW579.54 g/mol
LogP-0.02
Rot. Bonds8

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol

(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol (PubChem CID 10167067) has the molecular formula C21H26N9O7PS and a molecular weight of 579.54 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
PubChem CID10167067
Molecular FormulaC21H26N9O7PS
Molecular Weight579.54 g/mol
Exact Mass579.14
IUPAC Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol
SMILESNc1ncnc2c1ccn2[C@H]1C[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O1
InChIInChI=1S/C21H26N9O7PS/c22-18-10-1-2-29(20(10)26-7-24-18)16-4-12(13(5-31)35-16)37-38(33,39)34-6-14-11(32)3-15(36-14)30-9-28-17-19(23)25-8-27-21(17)30/h1-2,7-9,11-16,31-32H,3-6H2,(H,33,39)(H2,22,24,26)(H2,23,25,27)/t11-,12-,13+,14+,15+,16+,38?/m0/s1
InChIKeyMKMYFBYQEJBOMK-LLKNLUPTSA-N
XLogP-0.02
TPSA223.96 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.54
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol (CID 10167067) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol is Nc1ncnc2c1ccn2[C@H]1C[C@H](OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?
The InChIKey is MKMYFBYQEJBOMK-LLKNLUPTSA-N. The full InChI is InChI=1S/C21H26N9O7PS/c22-18-10-1-2-29(20(10)26-7-24-18)16-4-12(13(5-31)35-16)37-38(33,39)34-6-14-11(32)3-15(36-14)30-9-28-17-19(23)25-8-27-21(17)30/h1-2,7-9,11-16,31-32H,3-6H2,(H,33,39)(H2,22,24,26)(H2,23,25,27)/t11-,12-,13+,14+,15+,16+,38?/m0/s1.
What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol?
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol has a molecular weight of 579.54 g/mol, XLogP of -0.02, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 10167067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).