N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide

C17H17N7O5S — CID 166596469

IUPACN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C17H17N7O5S/c18-5-9-2-1-3-10(4-9)30(27,28)23-6-11-13(25)14(26)17(29-11)24-8-22-12-15(19)20-7-21-16(12)24/h1-4,7-8,11,13-14,17,23,25-26H,6H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyRNFFNONAPOUQNH-LSCFUAHRSA-N
MW431.43 g/mol
LogP-1.12
Rot. Bonds5

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

N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide (PubChem CID 166596469) has the molecular formula C17H17N7O5S and a molecular weight of 431.43 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide
PubChem CID166596469
Molecular FormulaC17H17N7O5S
Molecular Weight431.43 g/mol
Exact Mass431.10
IUPAC NameN-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C17H17N7O5S/c18-5-9-2-1-3-10(4-9)30(27,28)23-6-11-13(25)14(26)17(29-11)24-8-22-12-15(19)20-7-21-16(12)24/h1-4,7-8,11,13-14,17,23,25-26H,6H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKeyRNFFNONAPOUQNH-LSCFUAHRSA-N
XLogP-1.12
TPSA189.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide (CID 166596469) is N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide is N#Cc1cccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide?
The InChIKey is RNFFNONAPOUQNH-LSCFUAHRSA-N. The full InChI is InChI=1S/C17H17N7O5S/c18-5-9-2-1-3-10(4-9)30(27,28)23-6-11-13(25)14(26)17(29-11)24-8-22-12-15(19)20-7-21-16(12)24/h1-4,7-8,11,13-14,17,23,25-26H,6H2,(H2,19,20,21)/t11-,13-,14-,17-/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide?
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide has a molecular weight of 431.43 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-cyanobenzenesulfonamide is sourced from PubChem (CID 166596469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).