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

C11H14F2N2O6 — CID 46876177

IUPAC4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1OC(F)F
InChIInChI=1S/C11H14F2N2O6/c1-4-2-15(11(19)14-8(4)21-10(12)13)9-7(18)6(17)5(3-16)20-9/h2,5-7,9-10,16-18H,3H2,1H3/t5-,6-,7+,9?/m1/s1
InChIKeyDCMUJDNZPJSDOX-JBPTWFHOSA-N
MW308.24 g/mol
LogP-1.24
Rot. Bonds4

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

4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 46876177) has the molecular formula C11H14F2N2O6 and a molecular weight of 308.24 g/mol. Its IUPAC name is 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

Compound Name4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
PubChem CID46876177
Molecular FormulaC11H14F2N2O6
Molecular Weight308.24 g/mol
Exact Mass308.08
IUPAC Name4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
SMILESCc1cn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)nc1OC(F)F
InChIInChI=1S/C11H14F2N2O6/c1-4-2-15(11(19)14-8(4)21-10(12)13)9-7(18)6(17)5(3-16)20-9/h2,5-7,9-10,16-18H,3H2,1H3/t5-,6-,7+,9?/m1/s1
InChIKeyDCMUJDNZPJSDOX-JBPTWFHOSA-N
XLogP-1.24
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-Methylcytidine
CID 92918
1-(beta-d-Ribofuranosyl)-4-difluoromethyl-5-bromouracil
CID 13989304
4-Amino-5-methyl-1-pentofuranosyl-2(1H)-pyrimidinone
CID 262543
5-Fluoropyrimidin-2-one beta-ribofuranoside
CID 100551
4-Methoxy-5-methyl-1-pentofuranosylpyrimidin-2(1h)-one
CID 262509
5-[(E)-2-bromoethenyl]-4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 46876159
1-(beta-d-Ribofuranosyl)-4-difluormethoxy-uracil
CID 13566110
1-(beta-d-Arabinofuranosyl)-4-O-difluoromethyluracil
CID 13566111
1-(beta-d-Ribofuranosyl)-5-fluoro-4-O-difluoromethyluracil
CID 13566112
1-(beta-d-Arabinofuranosyl)-4-difluoromethyl-5-bromouracil
CID 13989305
4-(difluoromethoxy)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 13989307
5-Trifluoromethylcytidine
CID 510990

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The IUPAC name of 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one (CID 46876177) is 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one.
What is the SMILES notation for 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
The canonical SMILES for 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one is Cc1cn(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-methylpyrimidin-2-one?
The InChIKey is DCMUJDNZPJSDOX-JBPTWFHOSA-N. The full InChI is InChI=1S/C11H14F2N2O6/c1-4-2-15(11(19)14-8(4)21-10(12)13)9-7(18)6(17)5(3-16)20-9/h2,5-7,9-10,16-18H,3H2,1H3/t5-,6-,7+,9?/m1/s1.
What are the key properties of 4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one?
4-(difluoromethoxy)-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 308.24 g/mol, XLogP of -1.24, 4 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-methylpyrimidin-2-one is sourced from PubChem (CID 46876177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).