methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate

C18H20N6O8S — CID 121452866

IUPACmethyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate
SMILESCOc1ccccc1C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](NS(=O)(=O)OC)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O8S/c1-30-10-6-4-3-5-9(10)16(27)22-14-11-15(20-7-19-14)24(8-21-11)18-13(26)12(25)17(32-18)23-33(28,29)31-2/h3-8,12-13,17-18,23,25-26H,1-2H3,(H,19,20,22,27)/t12-,13+,17+,18+/m0/s1
InChIKeyRPYSXNUGLQKKGB-QIZIZJAASA-N
MW480.46 g/mol
LogP-0.86
Rot. Bonds7

About methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate

methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate (PubChem CID 121452866) has the molecular formula C18H20N6O8S and a molecular weight of 480.46 g/mol. Its IUPAC name is methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate
PubChem CID121452866
Molecular FormulaC18H20N6O8S
Molecular Weight480.46 g/mol
Exact Mass480.11
IUPAC Namemethyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate
SMILESCOc1ccccc1C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](NS(=O)(=O)OC)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20N6O8S/c1-30-10-6-4-3-5-9(10)16(27)22-14-11-15(20-7-19-14)24(8-21-11)18-13(26)12(25)17(32-18)23-33(28,29)31-2/h3-8,12-13,17-18,23,25-26H,1-2H3,(H,19,20,22,27)/t12-,13+,17+,18+/m0/s1
InChIKeyRPYSXNUGLQKKGB-QIZIZJAASA-N
XLogP-0.86
TPSA187.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.46
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[1-hydroxy-2,2-bis(2-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]purin-6-yl]acetamide
CID 67281464
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729
N-[(1R,2R,3R,4R)-2,3-dihydroxy-4-[6-(methylamino)purin-9-yl]cyclohexyl]-2-methoxybenzamide
CID 110158038
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl](15N)benzamide
CID 11406153
N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 67084775
N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-[9-[(2R,3S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 163478876
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 167077231
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(4-methylbenzoyl)amino]purin-9-yl]oxolan-2-yl]methyl 4-methylbenzoate
CID 23278061

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate?
The IUPAC name of methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate (CID 121452866) is methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate.
What is the SMILES notation for methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate?
The canonical SMILES for methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate is COc1ccccc1C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](NS(=O)(=O)OC)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate?
The InChIKey is RPYSXNUGLQKKGB-QIZIZJAASA-N. The full InChI is InChI=1S/C18H20N6O8S/c1-30-10-6-4-3-5-9(10)16(27)22-14-11-15(20-7-19-14)24(8-21-11)18-13(26)12(25)17(32-18)23-33(28,29)31-2/h3-8,12-13,17-18,23,25-26H,1-2H3,(H,19,20,22,27)/t12-,13+,17+,18+/m0/s1.
What are the key properties of methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate?
methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate has a molecular weight of 480.46 g/mol, XLogP of -0.86, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[(2-methoxybenzoyl)amino]purin-9-yl]oxolan-2-yl]sulfamate is sourced from PubChem (CID 121452866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).