9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine

C22H30ClN6O6PS2 — CID 135529082

IUPAC9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H15ClN5O6PS2.C6H15N/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11;1-4-7(5-2)6-3/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24);4-6H2,1-3H3/t8-,10-,11-,14-,29?;/m1./s1
InChIKeyKVOYZBYGWGWWTD-OZOPYAHTSA-N
MW605.08 g/mol
LogP2.74
Rot. Bonds6

About 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine (PubChem CID 135529082) has the molecular formula C22H30ClN6O6PS2 and a molecular weight of 605.08 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine.

Molecular Properties

Compound Name9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine
PubChem CID135529082
Molecular FormulaC22H30ClN6O6PS2
Molecular Weight605.08 g/mol
Exact Mass604.11
IUPAC Name9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C16H15ClN5O6PS2.C6H15N/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11;1-4-7(5-2)6-3/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24);4-6H2,1-3H3/t8-,10-,11-,14-,29?;/m1./s1
InChIKeyKVOYZBYGWGWWTD-OZOPYAHTSA-N
XLogP2.74
TPSA160.98 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.08
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine 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

8-(4-chlorophenylthio)-cGMP
CID 135445697
Rp-8-CPT-cGMPS
CID 136218972
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1-[2-(benzenesulfonyl)ethyl]-8-(4-chlorophenyl)sulfanylpurin-6-one
CID 44427909
8-((4-chlorophenyl)thio)cyclic-3',5'-GMP
CID 136035350
2,8-diamino-9-[(3R,4S,5S)-3,4-dihydroxy-5-(phenylsulfanylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 135976361
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(benzenesulfonyl)ethylsulfanyl]-1H-purin-6-one
CID 136065583
8-(4-chlorophenylthio)-cGMP(1-)
CID 137247190
2-amino-8-(4-chlorophenyl)sulfanyl-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135665268
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-[(2-methylsulfanylphenyl)sulfanylmethoxy]tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446944
2-amino-9-[(2R,3R,4R,5R)-3-(1,3-benzodithiol-2-yloxy)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1H-purin-6-one
CID 135446945
CPT-2,3-cGMP
CID 135844880
[(2R,3S,4R)-5-[8-[(4-chlorophenyl)methylsulfanyl]-6-oxo-1H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135976301

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine?
The IUPAC name of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine (CID 135529082) is 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine.
What is the SMILES notation for 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine?
The canonical SMILES for 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine is CCN(CC)CC.Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3COP(O)(=S)O[C@H]3[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine?
The InChIKey is KVOYZBYGWGWWTD-OZOPYAHTSA-N. The full InChI is InChI=1S/C16H15ClN5O6PS2.C6H15N/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11;1-4-7(5-2)6-3/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24);4-6H2,1-3H3/t8-,10-,11-,14-,29?;/m1./s1.
What are the key properties of 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine?
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine has a molecular weight of 605.08 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one;N,N-diethylethanamine is sourced from PubChem (CID 135529082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).