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

C12H16F2N2O6 — CID 46876348

IUPAC4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one
SMILESCCc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1OC(F)F
InChIInChI=1S/C12H16F2N2O6/c1-2-5-3-16(12(20)15-9(5)22-11(13)14)10-8(19)7(18)6(4-17)21-10/h3,6-8,10-11,17-19H,2,4H2,1H3/t6-,7-,8+,10?/m1/s1
InChIKeySPNAKXJTAJWKCS-UUBZBTQISA-N
MW322.26 g/mol
LogP-0.98
Rot. Bonds5

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

4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one (PubChem CID 46876348) has the molecular formula C12H16F2N2O6 and a molecular weight of 322.26 g/mol. Its IUPAC name is 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one.

Molecular Properties

Compound Name4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one
PubChem CID46876348
Molecular FormulaC12H16F2N2O6
Molecular Weight322.26 g/mol
Exact Mass322.10
IUPAC Name4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one
SMILESCCc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1OC(F)F
InChIInChI=1S/C12H16F2N2O6/c1-2-5-3-16(12(20)15-9(5)22-11(13)14)10-8(19)7(18)6(4-17)21-10/h3,6-8,10-11,17-19H,2,4H2,1H3/t6-,7-,8+,10?/m1/s1
InChIKeySPNAKXJTAJWKCS-UUBZBTQISA-N
XLogP-0.98
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
The IUPAC name of 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one (CID 46876348) is 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one.
What is the SMILES notation for 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
The canonical SMILES for 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one is CCc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
The InChIKey is SPNAKXJTAJWKCS-UUBZBTQISA-N. The full InChI is InChI=1S/C12H16F2N2O6/c1-2-5-3-16(12(20)15-9(5)22-11(13)14)10-8(19)7(18)6(4-17)21-10/h3,6-8,10-11,17-19H,2,4H2,1H3/t6-,7-,8+,10?/m1/s1.
What are the key properties of 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one?
4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one has a molecular weight of 322.26 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-ethylpyrimidin-2-one is sourced from PubChem (CID 46876348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).