[(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C17H17FN6O7S — CID 58296263

IUPAC[(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17FN6O7S/c18-9-3-1-8(2-4-9)16(27)23-14-11-15(21-6-20-14)24(7-22-11)17-13(26)12(25)10(31-17)5-30-32(19,28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H2,19,28,29)(H,20,21,23,27)/t10-,12-,13-,17-/m1/s1
InChIKeyTVFRQGHNLSJLQN-CNEMSGBDSA-N
MW468.42 g/mol
LogP-0.94
Rot. Bonds6

About [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 58296263) has the molecular formula C17H17FN6O7S and a molecular weight of 468.42 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID58296263
Molecular FormulaC17H17FN6O7S
Molecular Weight468.42 g/mol
Exact Mass468.09
IUPAC Name[(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17FN6O7S/c18-9-3-1-8(2-4-9)16(27)23-14-11-15(21-6-20-14)24(7-22-11)17-13(26)12(25)10(31-17)5-30-32(19,28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H2,19,28,29)(H,20,21,23,27)/t10-,12-,13-,17-/m1/s1
InChIKeyTVFRQGHNLSJLQN-CNEMSGBDSA-N
XLogP-0.94
TPSA191.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 58296263) is [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is TVFRQGHNLSJLQN-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H17FN6O7S/c18-9-3-1-8(2-4-9)16(27)23-14-11-15(21-6-20-14)24(7-22-11)17-13(26)12(25)10(31-17)5-30-32(19,28)29/h1-4,6-7,10,12-13,17,25-26H,5H2,(H2,19,28,29)(H,20,21,23,27)/t10-,12-,13-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 468.42 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-[(4-fluorobenzoyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 58296263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).