[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate

C18H18F3N7O7S — CID 145288636

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate (PubChem CID 145288636) has the molecular formula C18H18F3N7O7S and a molecular weight of 533.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate
• PubChem CID: 145288636
• Molecular Formula: C18H18F3N7O7S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 533.09
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate
• SMILES: Nc1cc(C(F)(F)F)ccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C18H18F3N7O7S/c19-18(20,21)7-1-2-8(9(22)3-7)16(31)27-36(32,33)34-4-10-12(29)13(30)17(35-10)28-6-26-11-14(23)24-5-25-15(11)28/h1-3,5-6,10,12-13,17,29-30H,4,22H2,(H,27,31)(H2,23,24,25)/t10-,12-,13-,17-/m1/s1
• InChIKey: QRPLEVQDGPYMTI-CNEMSGBDSA-N
• XLogP: -0.68
• TPSA: 217.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', '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-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate (CID 145288636) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate is Nc1cc(C(F)(F)F)ccc1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[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-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate?

The InChIKey is QRPLEVQDGPYMTI-CNEMSGBDSA-N. The full InChI is InChI=1S/C18H18F3N7O7S/c19-18(20,21)7-1-2-8(9(22)3-7)16(31)27-36(32,33)34-4-10-12(29)13(30)17(35-10)28-6-26-11-14(23)24-5-25-15(11)28/h1-3,5-6,10,12-13,17,29-30H,4,22H2,(H,27,31)(H2,23,24,25)/t10-,12-,13-,17-/m1/s1.

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate has a molecular weight of 533.45 g/mol, XLogP of -0.68, 6 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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate is sourced from PubChem (CID 145288636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).