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

C10H13ClFN3O3 — CID 87157074

IUPAC(1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2nc(Cl)ncc2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13ClFN3O3/c11-10-13-2-5(12)9(15-10)14-6-1-4(3-16)7(17)8(6)18/h2,4,6-8,16-18H,1,3H2,(H,13,14,15)/t4-,6-,7-,8+/m1/s1
InChIKeyLQHCEKDDDJAZFI-JBBNEOJLSA-N
MW277.68 g/mol
LogP-0.22
Rot. Bonds3

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

(1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 87157074) has the molecular formula C10H13ClFN3O3 and a molecular weight of 277.68 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID87157074
Molecular FormulaC10H13ClFN3O3
Molecular Weight277.68 g/mol
Exact Mass277.06
IUPAC Name(1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESOC[C@H]1C[C@@H](Nc2nc(Cl)ncc2F)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H13ClFN3O3/c11-10-13-2-5(12)9(15-10)14-6-1-4(3-16)7(17)8(6)18/h2,4,6-8,16-18H,1,3H2,(H,13,14,15)/t4-,6-,7-,8+/m1/s1
InChIKeyLQHCEKDDDJAZFI-JBBNEOJLSA-N
XLogP-0.22
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 87157074) is (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is OC[C@H]1C[C@@H](Nc2nc(Cl)ncc2F)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is LQHCEKDDDJAZFI-JBBNEOJLSA-N. The full InChI is InChI=1S/C10H13ClFN3O3/c11-10-13-2-5(12)9(15-10)14-6-1-4(3-16)7(17)8(6)18/h2,4,6-8,16-18H,1,3H2,(H,13,14,15)/t4-,6-,7-,8+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 277.68 g/mol, XLogP of -0.22, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 87157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).