[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate

C19H22N6O8S — CID 25053208

IUPAC[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
SMILESCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N6O8S/c1-2-20-16-13-17(22-8-21-16)25(9-23-13)19-15(28)14(27)12(33-19)7-32-34(30,31)24-18(29)10-5-3-4-6-11(10)26/h3-6,8-9,12,14-15,19,26-28H,2,7H2,1H3,(H,24,29)(H,20,21,22)/t12-,14-,15-,19-/m1/s1
InChIKeySGBSNACLEOIPBP-QEPJRFBGSA-N
MW494.49 g/mol
LogP-0.73
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate

[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (PubChem CID 25053208) has the molecular formula C19H22N6O8S and a molecular weight of 494.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
PubChem CID25053208
Molecular FormulaC19H22N6O8S
Molecular Weight494.49 g/mol
Exact Mass494.12
IUPAC Name[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
SMILESCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H22N6O8S/c1-2-20-16-13-17(22-8-21-16)25(9-23-13)19-15(28)14(27)12(33-19)7-32-34(30,31)24-18(29)10-5-3-4-6-11(10)26/h3-6,8-9,12,14-15,19,26-28H,2,7H2,1H3,(H,24,29)(H,20,21,22)/t12-,14-,15-,19-/m1/s1
InChIKeySGBSNACLEOIPBP-QEPJRFBGSA-N
XLogP-0.73
TPSA198.02 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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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
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate;N,N-diethylethanamine
CID 25053279
[(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-(dimethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-aminobenzoyl)sulfamate
CID 137470714
[(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)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 58296216
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(2R,3S,4R,5R)-5-(6-amino-2-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25156671

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate (CID 25053208) is [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
The InChIKey is SGBSNACLEOIPBP-QEPJRFBGSA-N. The full InChI is InChI=1S/C19H22N6O8S/c1-2-20-16-13-17(22-8-21-16)25(9-23-13)19-15(28)14(27)12(33-19)7-32-34(30,31)24-18(29)10-5-3-4-6-11(10)26/h3-6,8-9,12,14-15,19,26-28H,2,7H2,1H3,(H,24,29)(H,20,21,22)/t12-,14-,15-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate?
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate has a molecular weight of 494.49 g/mol, XLogP of -0.73, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate is sourced from PubChem (CID 25053208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).