[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

C18H19ClN4O6S2 — CID 88575196

IUPAC[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1OC(c2csc3c(NCc4ccc(Cl)cc4)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19ClN4O6S2/c19-10-3-1-9(2-4-10)5-21-18-17-13(22-8-23-18)11(7-30-17)16-15(25)14(24)12(29-16)6-28-31(20,26)27/h1-4,7-8,12,14-16,24-25H,5-6H2,(H2,20,26,27)(H,21,22,23)/t12-,14-,15-,16?/m1/s1
InChIKeyLVIMDRZYHVGRIL-KCMBKRDQSA-N
MW486.96 g/mol
LogP1.34
Rot. Bonds7

About [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate

[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 88575196) has the molecular formula C18H19ClN4O6S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID88575196
Molecular FormulaC18H19ClN4O6S2
Molecular Weight486.96 g/mol
Exact Mass486.04
IUPAC Name[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1OC(c2csc3c(NCc4ccc(Cl)cc4)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19ClN4O6S2/c19-10-3-1-9(2-4-10)5-21-18-17-13(22-8-23-18)11(7-30-17)16-15(25)14(24)12(29-16)6-28-31(20,26)27/h1-4,7-8,12,14-16,24-25H,5-6H2,(H2,20,26,27)(H,21,22,23)/t12-,14-,15-,16?/m1/s1
InChIKeyLVIMDRZYHVGRIL-KCMBKRDQSA-N
XLogP1.34
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 56943780
[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56944074
N-[(4-chlorophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 102686195
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
[[(2R,3S,4R,5R)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 162532937
[[(2R,3S,4R,5S)-5-[4-(benzylamino)furo[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155228280
[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 88548372
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
7-methyl-N-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidin-4-amine
CID 102686243
2-amino-3-[4-[4-[(4-phenylphenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
CID 154957120
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 58296216

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (CID 88575196) is [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1OC(c2csc3c(NCc4ccc(Cl)cc4)ncnc23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is LVIMDRZYHVGRIL-KCMBKRDQSA-N. The full InChI is InChI=1S/C18H19ClN4O6S2/c19-10-3-1-9(2-4-10)5-21-18-17-13(22-8-23-18)11(7-30-17)16-15(25)14(24)12(29-16)6-28-31(20,26)27/h1-4,7-8,12,14-16,24-25H,5-6H2,(H2,20,26,27)(H,21,22,23)/t12-,14-,15-,16?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate has a molecular weight of 486.96 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 88575196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).