[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate

C16H23IN6O8S — CID 132941104

About [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate (PubChem CID 132941104) has the molecular formula C16H23IN6O8S and a molecular weight of 586.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate
• PubChem CID: 132941104
• Molecular Formula: C16H23IN6O8S
• Molecular Weight: 586.37 g/mol
• Exact Mass: 586.03
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate
• SMILES: CC(C)C[C@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H23IN6O8S/c1-6(2)3-7(24)14(27)22-32(28,29)30-4-8-10(25)11(26)15(31-8)23-5-19-9-12(18)20-16(17)21-13(9)23/h5-8,10-11,15,24-26H,3-4H2,1-2H3,(H,22,27)(H2,18,20,21)/t7-,8+,10+,11+,15+/m0/s1
• InChIKey: WHBKHJPUBVIUDX-JVEUSOJLSA-N
• XLogP: -1.58
• TPSA: 212.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.37
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate (CID 132941104) is [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate is CC(C)C[C@H](O)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(I)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate?

The InChIKey is WHBKHJPUBVIUDX-JVEUSOJLSA-N. The full InChI is InChI=1S/C16H23IN6O8S/c1-6(2)3-7(24)14(27)22-32(28,29)30-4-8-10(25)11(26)15(31-8)23-5-19-9-12(18)20-16(17)21-13(9)23/h5-8,10-11,15,24-26H,3-4H2,1-2H3,(H,22,27)(H2,18,20,21)/t7-,8+,10+,11+,15+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate?

[(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate has a molecular weight of 586.37 g/mol, XLogP of -1.58, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S)-2-hydroxy-4-methylpentanoyl]sulfamate is sourced from PubChem (CID 132941104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).