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

C17H18N6O7S — CID 11583238

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N6O7S/c18-14-11-15(20-7-19-14)23(8-21-11)17-13(25)12(24)10(30-17)6-29-31(27,28)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKeyUPNAPPNZDJWSPL-CNEMSGBDSA-N
MW450.43 g/mol
LogP-1.28
Rot. Bonds6

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

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate (PubChem CID 11583238) has the molecular formula C17H18N6O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
PubChem CID11583238
Molecular FormulaC17H18N6O7S
Molecular Weight450.43 g/mol
Exact Mass450.10
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H18N6O7S/c18-14-11-15(20-7-19-14)23(8-21-11)17-13(25)12(24)10(30-17)6-29-31(27,28)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1
InChIKeyUPNAPPNZDJWSPL-CNEMSGBDSA-N
XLogP-1.28
TPSA191.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.43
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate with MolForge

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Related Compounds

IB-Meca
CID 123683
Benzyladenosine
CID 92208
Metrifudil
CID 65710
(R)-Pia
CID 93205
(125I)Apnea
CID 4397
Tyrosyladenylate
CID 449029
Apnea
CID 9952135
5'-O-((2-Hydroxybenzoyl)sulfamoyl)adenosine
CID 636430
Benzyl-amp
CID 59310
Adenosine, N(6)-[3-iodobenzyl]-4'-[N-ethylcarbamoyl]-4'-dehydroxymethyl
CID 10481912
N(6)-(2,2-Diphenylethyl)adenosine
CID 10388920
Benzyladenine 9-glucoside
CID 11552796

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-benzoylsulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate (CID 11583238) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2)[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-benzoylsulfamate?
The InChIKey is UPNAPPNZDJWSPL-CNEMSGBDSA-N. The full InChI is InChI=1S/C17H18N6O7S/c18-14-11-15(20-7-19-14)23(8-21-11)17-13(25)12(24)10(30-17)6-29-31(27,28)22-16(26)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,17,24-25H,6H2,(H,22,26)(H2,18,19,20)/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-benzoylsulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate has a molecular weight of 450.43 g/mol, XLogP of -1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 12 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-benzoylsulfamate is sourced from PubChem (CID 11583238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).