[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate

C24H22N6O11S — CID 130383145

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate (PubChem CID 130383145) has the molecular formula C24H22N6O11S and a molecular weight of 602.54 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate
• PubChem CID: 130383145
• Molecular Formula: C24H22N6O11S
• Molecular Weight: 602.54 g/mol
• Exact Mass: 602.11
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2c(O)c(=O)c2=O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H22N6O11S/c25-22-16-23(27-8-26-22)30(9-28-16)24-21(37)17(33)13(41-24)7-40-42(38,39)29-14(32)6-5-12(31)10-3-1-2-4-11(10)15-18(34)20(36)19(15)35/h1-4,8-9,13,17,21,24,33-34,37H,5-7H2,(H,29,32)(H2,25,26,27)/t13-,17-,21-,24-/m1/s1
• InChIKey: SRSXLYAOQDOTTQ-OWROYETOSA-N
• XLogP: -1.96
• TPSA: 263.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.54
LogP ≤ 5	-1.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate (CID 130383145) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCC(=O)c2ccccc2-c2c(O)c(=O)c2=O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate?

The InChIKey is SRSXLYAOQDOTTQ-OWROYETOSA-N. The full InChI is InChI=1S/C24H22N6O11S/c25-22-16-23(27-8-26-22)30(9-28-16)24-21(37)17(33)13(41-24)7-40-42(38,39)29-14(32)6-5-12(31)10-3-1-2-4-11(10)15-18(34)20(36)19(15)35/h1-4,8-9,13,17,21,24,33-34,37H,5-7H2,(H,29,32)(H2,25,26,27)/t13-,17-,21-,24-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate has a molecular weight of 602.54 g/mol, XLogP of -1.96, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]-4-oxobutanoyl]sulfamate is sourced from PubChem (CID 130383145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).