2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one

C9H12FN3O5 — CID 90674442

IUPAC2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one
SMILESNc1nc(=O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12FN3O5/c10-3-1-13(9(11)12-7(3)17)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
InChIKeyUOFXJWFSNCAXQS-UAKXSSHOSA-N
MW261.21 g/mol
LogP-2.42
Rot. Bonds2

About 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one

2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one (PubChem CID 90674442) has the molecular formula C9H12FN3O5 and a molecular weight of 261.21 g/mol. Its IUPAC name is 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one.

Molecular Properties

Compound Name2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one
PubChem CID90674442
Molecular FormulaC9H12FN3O5
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one
SMILESNc1nc(=O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12FN3O5/c10-3-1-13(9(11)12-7(3)17)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
InChIKeyUOFXJWFSNCAXQS-UAKXSSHOSA-N
XLogP-2.42
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-2.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one?
The IUPAC name of 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one (CID 90674442) is 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one.
What is the SMILES notation for 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one?
The canonical SMILES for 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one is Nc1nc(=O)c(F)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one?
The InChIKey is UOFXJWFSNCAXQS-UAKXSSHOSA-N. The full InChI is InChI=1S/C9H12FN3O5/c10-3-1-13(9(11)12-7(3)17)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1.
What are the key properties of 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one?
2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one has a molecular weight of 261.21 g/mol, XLogP of -2.42, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-4-one is sourced from PubChem (CID 90674442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).