[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

C29H37N7O8S — CID 25053417

IUPAC[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H22N6O8S.C6H15N/c24-19-16-21(27-20(26-19)12-6-2-1-3-7-12)29(11-25-16)23-18(32)17(31)15(37-23)10-36-38(34,35)28-22(33)13-8-4-5-9-14(13)30;1-4-7(5-2)6-3/h1-9,11,15,17-18,23,30-32H,10H2,(H,28,33)(H2,24,26,27);4-6H2,1-3H3/t15-,17-,18-,23-;/m1./s1
InChIKeyLBMWWGFYSFEZBM-CWAAMZIZSA-N
MW643.72 g/mol
LogP1.44
Rot. Bonds10

About [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (PubChem CID 25053417) has the molecular formula C29H37N7O8S and a molecular weight of 643.72 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
PubChem CID25053417
Molecular FormulaC29H37N7O8S
Molecular Weight643.72 g/mol
Exact Mass643.24
IUPAC Name[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H22N6O8S.C6H15N/c24-19-16-21(27-20(26-19)12-6-2-1-3-7-12)29(11-25-16)23-18(32)17(31)15(37-23)10-36-38(34,35)28-22(33)13-8-4-5-9-14(13)30;1-4-7(5-2)6-3/h1-9,11,15,17-18,23,30-32H,10H2,(H,28,33)(H2,24,26,27);4-6H2,1-3H3/t15-,17-,18-,23-;/m1./s1
InChIKeyLBMWWGFYSFEZBM-CWAAMZIZSA-N
XLogP1.44
TPSA215.25 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.72
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The IUPAC name of [(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) is [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is CCN(CC)CC.Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
The InChIKey is LBMWWGFYSFEZBM-CWAAMZIZSA-N. The full InChI is InChI=1S/C23H22N6O8S.C6H15N/c24-19-16-21(27-20(26-19)12-6-2-1-3-7-12)29(11-25-16)23-18(32)17(31)15(37-23)10-36-38(34,35)28-22(33)13-8-4-5-9-14(13)30;1-4-7(5-2)6-3/h1-9,11,15,17-18,23,30-32H,10H2,(H,28,33)(H2,24,26,27);4-6H2,1-3H3/t15-,17-,18-,23-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine has a molecular weight of 643.72 g/mol, XLogP of 1.44, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 25053417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).