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

C18H21N5O3S — CID 46175578

IUPAC(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H21N5O3S/c1-8-13(17-22-10-4-2-3-5-12(10)27-17)16(23-18(19)20-8)21-11-6-9(7-24)14(25)15(11)26/h2-5,9,11,14-15,24-26H,6-7H2,1H3,(H3,19,20,21,23)/t9-,11-,14-,15+/m1/s1
InChIKeyJOUOYTKZTYTZGM-VGKMCQHDSA-N
MW387.47 g/mol
LogP1.16
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175578) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-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-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46175578
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C18H21N5O3S/c1-8-13(17-22-10-4-2-3-5-12(10)27-17)16(23-18(19)20-8)21-11-6-9(7-24)14(25)15(11)26/h2-5,9,11,14-15,24-26H,6-7H2,1H3,(H3,19,20,21,23)/t9-,11-,14-,15+/m1/s1
InChIKeyJOUOYTKZTYTZGM-VGKMCQHDSA-N
XLogP1.16
TPSA137.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-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-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-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-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175578) is (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is JOUOYTKZTYTZGM-VGKMCQHDSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-8-13(17-22-10-4-2-3-5-12(10)27-17)16(23-18(19)20-8)21-11-6-9(7-24)14(25)15(11)26/h2-5,9,11,14-15,24-26H,6-7H2,1H3,(H3,19,20,21,23)/t9-,11-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 387.47 g/mol, XLogP of 1.16, 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-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).