1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

C13H17ClN2O4 — CID 126759327

IUPAC1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(C2CC2)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C13H17ClN2O4/c1-7-15-9(18)4-5-16(7)12-10(14)11(19)13(6-17,20-12)8-2-3-8/h4-5,8,10-12,17,19H,1-3,6H2,(H,15,18)/t10-,11+,12-,13+/m1/s1
InChIKeyPDZZFEHAHQQTAV-XQHKEYJVSA-N
MW300.74 g/mol
LogP-0.13
Rot. Bonds3

About 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one

1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (PubChem CID 126759327) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
PubChem CID126759327
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
SMILESC=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(C2CC2)[C@@H](O)[C@H]1Cl
InChIInChI=1S/C13H17ClN2O4/c1-7-15-9(18)4-5-16(7)12-10(14)11(19)13(6-17,20-12)8-2-3-8/h4-5,8,10-12,17,19H,1-3,6H2,(H,15,18)/t10-,11+,12-,13+/m1/s1
InChIKeyPDZZFEHAHQQTAV-XQHKEYJVSA-N
XLogP-0.13
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one (CID 126759327) is 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is C=C1NC(=O)C=CN1[C@@H]1O[C@@](CO)(C2CC2)[C@@H](O)[C@H]1Cl.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
The InChIKey is PDZZFEHAHQQTAV-XQHKEYJVSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-7-15-9(18)4-5-16(7)12-10(14)11(19)13(6-17,20-12)8-2-3-8/h4-5,8,10-12,17,19H,1-3,6H2,(H,15,18)/t10-,11+,12-,13+/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one?
1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one has a molecular weight of 300.74 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-chloro-5-cyclopropyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one is sourced from PubChem (CID 126759327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).