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

C19H23N5O3S — CID 58570692

IUPAC(1R,2S,3R,5R)-3-[[2-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(CN)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H23N5O3S/c1-9-15(19-23-11-4-2-3-5-13(11)28-19)18(24-14(7-20)21-9)22-12-6-10(8-25)16(26)17(12)27/h2-5,10,12,16-17,25-27H,6-8,20H2,1H3,(H,21,22,24)/t10-,12-,16-,17+/m1/s1
InChIKeyXSJDVQYAAPULIX-HOLCONJYSA-N
MW401.49 g/mol
LogP1.03
Rot. Bonds5

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

(1R,2S,3R,5R)-3-[[2-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570692) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-(aminomethyl)-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-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570692
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name(1R,2S,3R,5R)-3-[[2-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(CN)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H23N5O3S/c1-9-15(19-23-11-4-2-3-5-13(11)28-19)18(24-14(7-20)21-9)22-12-6-10(8-25)16(26)17(12)27/h2-5,10,12,16-17,25-27H,6-8,20H2,1H3,(H,21,22,24)/t10-,12-,16-,17+/m1/s1
InChIKeyXSJDVQYAAPULIX-HOLCONJYSA-N
XLogP1.03
TPSA137.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[2-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570692) is (1R,2S,3R,5R)-3-[[2-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(CN)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-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is XSJDVQYAAPULIX-HOLCONJYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-9-15(19-23-11-4-2-3-5-13(11)28-19)18(24-14(7-20)21-9)22-12-6-10(8-25)16(26)17(12)27/h2-5,10,12,16-17,25-27H,6-8,20H2,1H3,(H,21,22,24)/t10-,12-,16-,17+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 401.49 g/mol, XLogP of 1.03, 5 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-(aminomethyl)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).