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

C28H41N7O8S — CID 25053279

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

[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (PubChem CID 25053279) has the molecular formula C28H41N7O8S and a molecular weight of 635.74 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-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-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
• PubChem CID: 25053279
• Molecular Formula: C28H41N7O8S
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.27
• IUPAC Name: [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
• SMILES: CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1O
• InChI: InChI=1S/C22H26N6O8S.C6H15N/c29-14-8-4-3-7-13(14)21(32)27-37(33,34)35-9-15-17(30)18(31)22(36-15)28-11-25-16-19(23-10-24-20(16)28)26-12-5-1-2-6-12;1-4-7(5-2)6-3/h3-4,7-8,10-12,15,17-18,22,29-31H,1-2,5-6,9H2,(H,27,32)(H,23,24,26);4-6H2,1-3H3/t15-,17-,18-,22-;/m1./s1
• InChIKey: JCXPQRXHEMPSIK-GIQPGJFOSA-N
• XLogP: 1.55
• TPSA: 201.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-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-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine (CID 25053279) is [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-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-(cyclopentylamino)purin-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-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is CCN(CC)CC.O=C(NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?

The InChIKey is JCXPQRXHEMPSIK-GIQPGJFOSA-N. The full InChI is InChI=1S/C22H26N6O8S.C6H15N/c29-14-8-4-3-7-13(14)21(32)27-37(33,34)35-9-15-17(30)18(31)22(36-15)28-11-25-16-19(23-10-24-20(16)28)26-12-5-1-2-6-12;1-4-7(5-2)6-3/h3-4,7-8,10-12,15,17-18,22,29-31H,1-2,5-6,9H2,(H,27,32)(H,23,24,26);4-6H2,1-3H3/t15-,17-,18-,22-;/m1./s1.

What are the key properties of [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine?

[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine has a molecular weight of 635.74 g/mol, XLogP of 1.55, 11 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-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine is sourced from PubChem (CID 25053279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).