(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

C18H20ClN5O4S — CID 46175664

IUPAC(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
SMILESCOc1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1
InChIInChI=1S/C18H20ClN5O4S/c1-28-8-2-3-9-11(5-8)29-17(22-9)12-15(19)23-18(20)24-16(12)21-10-4-7(6-25)13(26)14(10)27/h2-3,5,7,10,13-14,25-27H,4,6H2,1H3,(H3,20,21,23,24)/t7-,10-,13-,14+/m1/s1
InChIKeyOMTPUOCOBRCKNS-WOJZAVQGSA-N
MW437.91 g/mol
LogP1.51
Rot. Bonds5

About (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

(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 (PubChem CID 46175664) has the molecular formula C18H20ClN5O4S and a molecular weight of 437.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46175664
Molecular FormulaC18H20ClN5O4S
Molecular Weight437.91 g/mol
Exact Mass437.09
IUPAC Name(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
SMILESCOc1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1
InChIInChI=1S/C18H20ClN5O4S/c1-28-8-2-3-9-11(5-8)29-17(22-9)12-15(19)23-18(20)24-16(12)21-10-4-7(6-25)13(26)14(10)27/h2-3,5,7,10,13-14,25-27H,4,6H2,1H3,(H3,20,21,23,24)/t7-,10-,13-,14+/m1/s1
InChIKeyOMTPUOCOBRCKNS-WOJZAVQGSA-N
XLogP1.51
TPSA146.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.91
LogP ≤ 51.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2nc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)sc2c1.
What is the InChIKey of (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?
The InChIKey is OMTPUOCOBRCKNS-WOJZAVQGSA-N. The full InChI is InChI=1S/C18H20ClN5O4S/c1-28-8-2-3-9-11(5-8)29-17(22-9)12-15(19)23-18(20)24-16(12)21-10-4-7(6-25)13(26)14(10)27/h2-3,5,7,10,13-14,25-27H,4,6H2,1H3,(H3,20,21,23,24)/t7-,10-,13-,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.91 g/mol, XLogP of 1.51, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46175664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).