sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide

C29H25N6NaO8S — CID 44562094

IUPACsodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide
SMILESNc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C29H26N6O8S.Na/c30-25-22-27(33-26(32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16)35(15-31-22)29-24(38)23(37)21(43-29)14-42-44(40,41)34-28(39)19-8-4-5-9-20(19)36;/h1-13,15,21,23-24,29,37-38H,14H2,(H4,30,32,33,34,36,39);/q;+1/p-1/t21-,23-,24-,29-;/m1./s1
InChIKeyBAMRGJQPDOBSTO-HMPRVOSNSA-M
MW640.61 g/mol
LogP-0.45
Rot. Bonds8

About sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide

sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide (PubChem CID 44562094) has the molecular formula C29H25N6NaO8S and a molecular weight of 640.61 g/mol. Its IUPAC name is sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide.

Molecular Properties

Compound Namesodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide
PubChem CID44562094
Molecular FormulaC29H25N6NaO8S
Molecular Weight640.61 g/mol
Exact Mass640.14
IUPAC Namesodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide
SMILESNc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+]
InChIInChI=1S/C29H26N6O8S.Na/c30-25-22-27(33-26(32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16)35(15-31-22)29-24(38)23(37)21(43-29)14-42-44(40,41)34-28(39)19-8-4-5-9-20(19)36;/h1-13,15,21,23-24,29,37-38H,14H2,(H4,30,32,33,34,36,39);/q;+1/p-1/t21-,23-,24-,29-;/m1./s1
InChIKeyBAMRGJQPDOBSTO-HMPRVOSNSA-M
XLogP-0.45
TPSA214.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.61
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide with MolForge

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Related Compounds

Tyrosyladenylate
CID 449029
5'-O-((2-Hydroxybenzoyl)sulfamoyl)adenosine
CID 636430
[(2R,3S,4R,5R)-5-(6-amino-2-anilinopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053413
[(2R,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053415
[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053417
2,3-Dihydroxybenzoyl 5'-adenylate
CID 440201
5'-O-{[(2,3-dihydroxyphenyl)carbonyl]sulfamoyl}adenosine
CID 9549060
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfamoyl]-2-hydroxy-benzamide
CID 16077275
Bi-substrate Inhibitor, 1b
CID 16090248
N-[(E)-3-[(2r,3s,4r,5r)-3,4-Dihydroxy-5-(6-Methylaminopurin-9-Yl)oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
CID 44228994
N-[(E)-3-[(2r,3s,4r,5r)-5-(6-Ethylaminopurin-9-Yl)-3,4-Dihydroxy-Oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
CID 44228995
N-[(E)-3-[(2r,3s,4r,5r)-3,4-Dihydroxy-5-(6-Propylaminopurin-9-Yl)oxolan-2-Yl]prop-2-Enyl]-5-(4-Fluorophenyl)-2,3-Dihydroxy-Benzamide
CID 44228996

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide?
The IUPAC name of sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide (CID 44562094) is sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide.
What is the SMILES notation for sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide?
The canonical SMILES for sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide is Nc1nc(-c2ccc(-c3ccccc3)cc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O.[Na+].
What is the InChIKey of sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide?
The InChIKey is BAMRGJQPDOBSTO-HMPRVOSNSA-M. The full InChI is InChI=1S/C29H26N6O8S.Na/c30-25-22-27(33-26(32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16)35(15-31-22)29-24(38)23(37)21(43-29)14-42-44(40,41)34-28(39)19-8-4-5-9-20(19)36;/h1-13,15,21,23-24,29,37-38H,14H2,(H4,30,32,33,34,36,39);/q;+1/p-1/t21-,23-,24-,29-;/m1./s1.
What are the key properties of sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide?
sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide has a molecular weight of 640.61 g/mol, XLogP of -0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,3S,4R,5R)-5-[6-amino-2-(4-phenylphenyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl-(2-hydroxybenzoyl)azanide is sourced from PubChem (CID 44562094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).