5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one

C9H12FN3O5 — CID 56973760

IUPAC5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1ncc(F)c(N[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[nH]1
InChIInChI=1S/C9H12FN3O5/c10-3-1-11-9(17)13-7(3)12-8-6(16)5(15)4(14)2-18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,13,17)/t4-,5+,6+,8+/m1/s1
InChIKeyIZZGZGDBYACOTM-LKXGYXEUSA-N
MW261.21 g/mol
LogP-2.24
Rot. Bonds2

About 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one

5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one (PubChem CID 56973760) has the molecular formula C9H12FN3O5 and a molecular weight of 261.21 g/mol. Its IUPAC name is 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one
PubChem CID56973760
Molecular FormulaC9H12FN3O5
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one
SMILESO=c1ncc(F)c(N[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[nH]1
InChIInChI=1S/C9H12FN3O5/c10-3-1-11-9(17)13-7(3)12-8-6(16)5(15)4(14)2-18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,13,17)/t4-,5+,6+,8+/m1/s1
InChIKeyIZZGZGDBYACOTM-LKXGYXEUSA-N
XLogP-2.24
TPSA127.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-2.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one (CID 56973760) is 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one is O=c1ncc(F)c(N[C@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[nH]1.
What is the InChIKey of 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one?
The InChIKey is IZZGZGDBYACOTM-LKXGYXEUSA-N. The full InChI is InChI=1S/C9H12FN3O5/c10-3-1-11-9(17)13-7(3)12-8-6(16)5(15)4(14)2-18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,13,17)/t4-,5+,6+,8+/m1/s1.
What are the key properties of 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one?
5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one has a molecular weight of 261.21 g/mol, XLogP of -2.24, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 56973760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).