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

C17H20N6O3S — CID 118729801

IUPAC(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(N)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H20N6O3S/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,(H5,18,19,20,22,23)/t7-,9-,12-,13+/m1/s1
InChIKeyPTTQPBWAOFWYSA-HLXLPKMUSA-N
MW388.45 g/mol
LogP0.43
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 118729801) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID118729801
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(N)c(-c2nc3ccccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H20N6O3S/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,(H5,18,19,20,22,23)/t7-,9-,12-,13+/m1/s1
InChIKeyPTTQPBWAOFWYSA-HLXLPKMUSA-N
XLogP0.43
TPSA163.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 50.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-4-methyl-6-methylsulfanyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 70919405
3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methylbutan-2-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833619
(1R,2S,3R,5R)-3-[[6-amino-3-(1,3-benzothiazol-2-yl)-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;formic acid
CID 161183350
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570907
2-anilino-5-(1,3-benzothiazol-2-yl)-4-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-1H-pyrimidin-6-one
CID 136983985
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-chloro-2-(2-methoxyethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570425
3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 76833311
(1R,2S,5R)-3-[[3-(1,3-benzothiazol-2-yl)-6-(cyclopropylmethylamino)-4-methyl-2-pyridinyl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570206
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(3-methylsulfonylpropylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58571095
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570255
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570543
(1R,2S,3R,5R)-3-[[2-amino-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 46176356

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 118729801) is (1R,2S,3R,5R)-3-[[2,6-diamino-5-(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-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(N)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-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is PTTQPBWAOFWYSA-HLXLPKMUSA-N. The full InChI is InChI=1S/C17H20N6O3S/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,(H5,18,19,20,22,23)/t7-,9-,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 388.45 g/mol, XLogP of 0.43, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2,6-diamino-5-(1,3-benzothiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 118729801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).