2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one

C9H12FN3O4 — CID 122395473

IUPAC2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
SMILESNc1nc(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C9H12FN3O4/c10-6-7(16)4(3-14)17-8(6)13-2-1-5(15)12-9(13)11/h1-2,4,6-8,14,16H,3H2,(H2,11,12,15)/t4-,6-,7-,8-/m1/s1
InChIKeyBCZCJFDTXSJBPW-XVFCMESISA-N
MW245.21 g/mol
LogP-1.59
Rot. Bonds2

About 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one

2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one (PubChem CID 122395473) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
PubChem CID122395473
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Name2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one
SMILESNc1nc(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIInChI=1S/C9H12FN3O4/c10-6-7(16)4(3-14)17-8(6)13-2-1-5(15)12-9(13)11/h1-2,4,6-8,14,16H,3H2,(H2,11,12,15)/t4-,6-,7-,8-/m1/s1
InChIKeyBCZCJFDTXSJBPW-XVFCMESISA-N
XLogP-1.59
TPSA110.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The IUPAC name of 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one (CID 122395473) is 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The canonical SMILES for 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one is Nc1nc(=O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F.
What is the InChIKey of 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
The InChIKey is BCZCJFDTXSJBPW-XVFCMESISA-N. The full InChI is InChI=1S/C9H12FN3O4/c10-6-7(16)4(3-14)17-8(6)13-2-1-5(15)12-9(13)11/h1-2,4,6-8,14,16H,3H2,(H2,11,12,15)/t4-,6-,7-,8-/m1/s1.
What are the key properties of 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one?
2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one has a molecular weight of 245.21 g/mol, XLogP of -1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 122395473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).