6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one

C22H25Cl2N7O11P2S2 — CID 175629830

IUPAC6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)C1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)C[C@H]1O
InChIInChI=1S/C22H25Cl2N7O11P2S2/c23-8-1-10-11(2-9(8)24)30(7-28-10)15-3-12(32)13(40-15)4-39-44(37,46)42-18-17(33)14(5-38-43(35,36)45)41-21(18)31-20-16(29-22(31)34)19(25)26-6-27-20/h1-2,6-7,12-15,17-18,21,32-33H,3-5H2,(H,29,34)(H,37,46)(H2,25,26,27)(H2,35,36,45)/t12-,13-,14-,15-,17-,18?,21-,44?/m1/s1
InChIKeyCBXALMQQPBBATF-GYEBEIBYSA-N
MW760.47 g/mol
LogP1.63
Rot. Bonds10

About 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one

6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one (PubChem CID 175629830) has the molecular formula C22H25Cl2N7O11P2S2 and a molecular weight of 760.47 g/mol. Its IUPAC name is 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one
PubChem CID175629830
Molecular FormulaC22H25Cl2N7O11P2S2
Molecular Weight760.47 g/mol
Exact Mass758.99
IUPAC Name6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)C1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)C[C@H]1O
InChIInChI=1S/C22H25Cl2N7O11P2S2/c23-8-1-10-11(2-9(8)24)30(7-28-10)15-3-12(32)13(40-15)4-39-44(37,46)42-18-17(33)14(5-38-43(35,36)45)41-21(18)31-20-16(29-22(31)34)19(25)26-6-27-20/h1-2,6-7,12-15,17-18,21,32-33H,3-5H2,(H,29,34)(H,37,46)(H2,25,26,27)(H2,35,36,45)/t12-,13-,14-,15-,17-,18?,21-,44?/m1/s1
InChIKeyCBXALMQQPBBATF-GYEBEIBYSA-N
XLogP1.63
TPSA251.55 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.47
LogP ≤ 51.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one 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-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11046252
[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175626169
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[(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
(2R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59187680
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[[(2R,3S,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 10212757
CID 131880854
CID 131880854
7-amino-3-[(2R,4R,5S)-5-[[[(2R,3S,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methyloxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-3-hydroxy-4-methyloxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 166670397
1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174700425

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one (CID 175629830) is 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one is Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](COP(O)(O)=S)[C@@H](O)C1OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)C[C@H]1O.
What is the InChIKey of 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one?
The InChIKey is CBXALMQQPBBATF-GYEBEIBYSA-N. The full InChI is InChI=1S/C22H25Cl2N7O11P2S2/c23-8-1-10-11(2-9(8)24)30(7-28-10)15-3-12(32)13(40-15)4-39-44(37,46)42-18-17(33)14(5-38-43(35,36)45)41-21(18)31-20-16(29-22(31)34)19(25)26-6-27-20/h1-2,6-7,12-15,17-18,21,32-33H,3-5H2,(H,29,34)(H,37,46)(H2,25,26,27)(H2,35,36,45)/t12-,13-,14-,15-,17-,18?,21-,44?/m1/s1.
What are the key properties of 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one?
6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one has a molecular weight of 760.47 g/mol, XLogP of 1.63, 10 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(2R,4R,5R)-3-[[(2R,3R,5R)-5-(5,6-dichlorobenzimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-7H-purin-8-one is sourced from PubChem (CID 175629830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).