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

C18H19ClN4O6S2 — CID 56943780

IUPAC[(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](c2csc3c(NCc4ccccc4Cl)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19ClN4O6S2/c19-11-4-2-1-3-9(11)5-21-18-17-13(22-8-23-18)10(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
InChIKeyZPZMIIRYTVCPFD-MIGQKNRLSA-N
MW486.96 g/mol
LogP1.34
Rot. Bonds7

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

[(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate (PubChem CID 56943780) has the molecular formula C18H19ClN4O6S2 and a molecular weight of 486.96 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
PubChem CID56943780
Molecular FormulaC18H19ClN4O6S2
Molecular Weight486.96 g/mol
Exact Mass486.04
IUPAC Name[(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1O[C@@H](c2csc3c(NCc4ccccc4Cl)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H19ClN4O6S2/c19-11-4-2-1-3-9(11)5-21-18-17-13(22-8-23-18)10(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
InChIKeyZPZMIIRYTVCPFD-MIGQKNRLSA-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

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Related Compounds

[(2R,3S,4R)-5-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate
CID 88575196
[(1S,2S,4R)-4-[4-[(4-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl sulfamate
CID 56944074
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
2-[[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenol
CID 102686720
[(2R,3S,4R,5R)-5-[6-[(3-chloro-2-hydroxyphenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71253822
[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
N-[[2-(aminomethyl)phenyl]methyl]-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 102686834
4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19143547
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
[[(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
[[(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,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,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The IUPAC name of [(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) is [(2R,3S,4R,5S)-5-[4-[(2-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,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1O[C@@H](c2csc3c(NCc4ccccc4Cl)ncnc23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
The InChIKey is ZPZMIIRYTVCPFD-MIGQKNRLSA-N. The full InChI is InChI=1S/C18H19ClN4O6S2/c19-11-4-2-1-3-9(11)5-21-18-17-13(22-8-23-18)10(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,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5S)-5-[4-[(2-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,5S)-5-[4-[(2-chlorophenyl)methylamino]thieno[3,2-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 56943780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).