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

C17H18N6O7S — CID 16755392

IUPAC[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
SMILESNc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)c2ccccc2)C(O)C1O
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)
InChIKeyUPNAPPNZDJWSPL-UHFFFAOYSA-N
MW450.43 g/mol
LogP-1.28
Rot. Bonds6

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

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate (PubChem CID 16755392) has the molecular formula C17H18N6O7S and a molecular weight of 450.43 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
PubChem CID16755392
Molecular FormulaC17H18N6O7S
Molecular Weight450.43 g/mol
Exact Mass450.10
IUPAC Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
SMILESNc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)c2ccccc2)C(O)C1O
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)
InChIKeyUPNAPPNZDJWSPL-UHFFFAOYSA-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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] benzoylsulfamoyl carbonate
CID 15957447
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
3-[4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-4-oxobutanoyl]benzoic acid
CID 119081235
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-amino-4-(trifluoromethyl)benzoyl]sulfamate
CID 145288636
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(3S)-3-amino-3-(2-bromophenyl)propanoyl]sulfamate
CID 171393607
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxycyclohexa-1,5-diene-1-carbonyl)sulfamate
CID 89168338
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-hexanoylsulfamate
CID 25113194
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(11-phenoxyundecyl)sulfamate
CID 162672877
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[(2S,3R)-3-cyclopropyl-2,3-dihydroxypropanoyl]sulfamate
CID 155526371
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate?
The IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate (CID 16755392) is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate is Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)c2ccccc2)C(O)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate?
The InChIKey is UPNAPPNZDJWSPL-UHFFFAOYSA-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).
What are the key properties of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate?
[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 [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate is sourced from PubChem (CID 16755392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).