(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C17H18ClN5O3S — CID 46175395

IUPAC(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H18ClN5O3S/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H3,19,20,22,23)/t7-,9-,12-,13+/m1/s1
InChIKeyNMNWHBQHDKPDIW-HLXLPKMUSA-N
MW407.88 g/mol
LogP1.50
Rot. Bonds4

About (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175395) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46175395
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H18ClN5O3S/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H3,19,20,22,23)/t7-,9-,12-,13+/m1/s1
InChIKeyNMNWHBQHDKPDIW-HLXLPKMUSA-N
XLogP1.50
TPSA137.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Related Compounds

5-(1,3-Benzothiazol-2-Yl)-2-(Cyclopropylamino)-6-{[(1r,2s,3r,4r)-2,3-Dihydroxy-4-(Hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3h)-One
CID 135567024
(1R,2S,3R,5R)-3-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-thiazolo[4,5-c]pyridin-2-yl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570762
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 73442898
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 73670011
(1r,2s,3r,5r)-3-{[5-(1,3-Benzothiazol-2-Yl)-2-(Propylamino)pyrimidin-4-Yl]amino}-5-(Hydroxymethyl)cyclopentane-1,2-Diol
CID 91844450
(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 118719439
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-fluoro-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175481
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175482
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175485
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methyl-pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175578
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175664
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[6-(methylamino)-1,3-benzothiazol-2-yl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46175752

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175395) is (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is NMNWHBQHDKPDIW-HLXLPKMUSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c18-14-11(16-21-8-3-1-2-4-10(8)27-16)15(23-17(19)22-14)20-9-5-7(6-24)12(25)13(9)26/h1-4,7,9,12-13,24-26H,5-6H2,(H3,19,20,22,23)/t7-,9-,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 407.88 g/mol, XLogP of 1.50, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-chloropyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).