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

C20H25N5O4S — CID 58570479

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCCO)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H25N5O4S/c1-10-15(19-24-12-4-2-3-5-14(12)30-19)18(25-20(22-10)21-6-7-26)23-13-8-11(9-27)16(28)17(13)29/h2-5,11,13,16-17,26-29H,6-9H2,1H3,(H2,21,22,23,25)/t11-,13-,16-,17+/m1/s1
InChIKeyLNZWVTDIXHWRMF-ZPUIDXCVSA-N
MW431.52 g/mol
LogP0.98
Rot. Bonds7

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570479) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570479
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(NCCO)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H25N5O4S/c1-10-15(19-24-12-4-2-3-5-14(12)30-19)18(25-20(22-10)21-6-7-26)23-13-8-11(9-27)16(28)17(13)29/h2-5,11,13,16-17,26-29H,6-9H2,1H3,(H2,21,22,23,25)/t11-,13-,16-,17+/m1/s1
InChIKeyLNZWVTDIXHWRMF-ZPUIDXCVSA-N
XLogP0.98
TPSA143.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-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-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570479) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(NCCO)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-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is LNZWVTDIXHWRMF-ZPUIDXCVSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-10-15(19-24-12-4-2-3-5-14(12)30-19)18(25-20(22-10)21-6-7-26)23-13-8-11(9-27)16(28)17(13)29/h2-5,11,13,16-17,26-29H,6-9H2,1H3,(H2,21,22,23,25)/t11-,13-,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 431.52 g/mol, XLogP of 0.98, 7 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-[[5-(1,3-benzothiazol-2-yl)-2-(2-hydroxyethylamino)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).