N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide

C17H18N6O8S — CID 91096157

IUPACN-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
SMILESNc1nc(S(=O)(=O)NC(=O)c2ccccc2O)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C17H18N6O8S/c18-13-10-14(23(6-19-10)16-12(27)11(26)9(5-24)31-16)21-17(20-13)32(29,30)22-15(28)7-3-1-2-4-8(7)25/h1-4,6,9,11-12,16,24-27H,5H2,(H,22,28)(H2,18,20,21)/t9-,11?,12?,16-/m1/s1
InChIKeyBJOHZVDTHNYETQ-ZDAQOXLSSA-N
MW466.43 g/mol
LogP-2.16
Rot. Bonds5

About N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide

N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide (PubChem CID 91096157) has the molecular formula C17H18N6O8S and a molecular weight of 466.43 g/mol. Its IUPAC name is N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
PubChem CID91096157
Molecular FormulaC17H18N6O8S
Molecular Weight466.43 g/mol
Exact Mass466.09
IUPAC NameN-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide
SMILESNc1nc(S(=O)(=O)NC(=O)c2ccccc2O)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O
InChIInChI=1S/C17H18N6O8S/c18-13-10-14(23(6-19-10)16-12(27)11(26)9(5-24)31-16)21-17(20-13)32(29,30)22-15(28)7-3-1-2-4-8(7)25/h1-4,6,9,11-12,16,24-27H,5H2,(H,22,28)(H2,18,20,21)/t9-,11?,12?,16-/m1/s1
InChIKeyBJOHZVDTHNYETQ-ZDAQOXLSSA-N
XLogP-2.16
TPSA223.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.43
LogP ≤ 5-2.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Related Compounds

2-amino-N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonylbenzamide
CID 91591325
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-fluorobenzamide
CID 91000620
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-nitrobenzamide
CID 91406023
[(2R,3S,4R,5R)-5-(6-amino-2-phenylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053418
[(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25156671
[(2R,3S,4R,5R)-5-[6-amino-2-[4-(3-hydroxyphenyl)triazol-1-yl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25158937
(4S,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59760572
(3R,5R)-2-(6-amino-2-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59408599
[4-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-2-carbonyl]phenyl]-phenylmethanone
CID 91086762
2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purine-6-sulfonamide
CID 14503110
(2R,5R)-2-(6-amino-2-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57273473
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide?
The IUPAC name of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide (CID 91096157) is N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide.
What is the SMILES notation for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide?
The canonical SMILES for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide is Nc1nc(S(=O)(=O)NC(=O)c2ccccc2O)nc2c1ncn2[C@@H]1O[C@H](CO)C(O)C1O.
What is the InChIKey of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide?
The InChIKey is BJOHZVDTHNYETQ-ZDAQOXLSSA-N. The full InChI is InChI=1S/C17H18N6O8S/c18-13-10-14(23(6-19-10)16-12(27)11(26)9(5-24)31-16)21-17(20-13)32(29,30)22-15(28)7-3-1-2-4-8(7)25/h1-4,6,9,11-12,16,24-27H,5H2,(H,22,28)(H2,18,20,21)/t9-,11?,12?,16-/m1/s1.
What are the key properties of N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide?
N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide has a molecular weight of 466.43 g/mol, XLogP of -2.16, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]sulfonyl-2-hydroxybenzamide is sourced from PubChem (CID 91096157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).