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

C16H19ClN4O3 — CID 58571108

IUPAC(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H19ClN4O3/c17-14-11(8-4-2-1-3-5-8)15(21-16(18)20-14)19-10-6-9(7-22)12(23)13(10)24/h1-5,9-10,12-13,22-24H,6-7H2,(H3,18,19,20,21)/t9-,10-,12-,13+/m1/s1
InChIKeyKIBRHVXSZJOSEP-WFFHOREQSA-N
MW350.81 g/mol
LogP0.89
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58571108) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58571108
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(-c2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C16H19ClN4O3/c17-14-11(8-4-2-1-3-5-8)15(21-16(18)20-14)19-10-6-9(7-22)12(23)13(10)24/h1-5,9-10,12-13,22-24H,6-7H2,(H3,18,19,20,21)/t9-,10-,12-,13+/m1/s1
InChIKeyKIBRHVXSZJOSEP-WFFHOREQSA-N
XLogP0.89
TPSA124.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58571108) is (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-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-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(-c2ccccc2)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-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is KIBRHVXSZJOSEP-WFFHOREQSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c17-14-11(8-4-2-1-3-5-8)15(21-16(18)20-14)19-10-6-9(7-22)12(23)13(10)24/h1-5,9-10,12-13,22-24H,6-7H2,(H3,18,19,20,21)/t9-,10-,12-,13+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 350.81 g/mol, XLogP of 0.89, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(2-amino-6-chloro-5-phenylpyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58571108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).