[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate

C21H18N8O8S3 — CID 135403658

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(-c3nc4ccc(O)cc4s3)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H18N8O8S3/c22-16-13-17(24-6-23-16)29(7-25-13)21-15(32)14(31)11(37-21)4-36-40(34,35)28-18(33)10-5-38-19(27-10)20-26-9-2-1-8(30)3-12(9)39-20/h1-3,5-7,11,14-15,21,30-32H,4H2,(H,28,33)(H2,22,23,24)/t11-,14-,15-,21-/m1/s1
InChIKeyLJLYTUYNVSHXQB-SOONXTGKSA-N
MW606.62 g/mol
LogP0.16
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate (PubChem CID 135403658) has the molecular formula C21H18N8O8S3 and a molecular weight of 606.62 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate
PubChem CID135403658
Molecular FormulaC21H18N8O8S3
Molecular Weight606.62 g/mol
Exact Mass606.04
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(-c3nc4ccc(O)cc4s3)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H18N8O8S3/c22-16-13-17(24-6-23-16)29(7-25-13)21-15(32)14(31)11(37-21)4-36-40(34,35)28-18(33)10-5-38-19(27-10)20-26-9-2-1-8(30)3-12(9)39-20/h1-3,5-7,11,14-15,21,30-32H,4H2,(H,28,33)(H2,22,23,24)/t11-,14-,15-,21-/m1/s1
InChIKeyLJLYTUYNVSHXQB-SOONXTGKSA-N
XLogP0.16
TPSA237.79 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate with MolForge

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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-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate (CID 135403658) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(-c3nc4ccc(O)cc4s3)n2)[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-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate?
The InChIKey is LJLYTUYNVSHXQB-SOONXTGKSA-N. The full InChI is InChI=1S/C21H18N8O8S3/c22-16-13-17(24-6-23-16)29(7-25-13)21-15(32)14(31)11(37-21)4-36-40(34,35)28-18(33)10-5-38-19(27-10)20-26-9-2-1-8(30)3-12(9)39-20/h1-3,5-7,11,14-15,21,30-32H,4H2,(H,28,33)(H2,22,23,24)/t11-,14-,15-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate has a molecular weight of 606.62 g/mol, XLogP of 0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 17 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-[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carbonyl]sulfamate is sourced from PubChem (CID 135403658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).