1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C12H12F2N2O6 — CID 66555023

IUPAC1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C=C=C(F)F)c(=O)[nH]1
InChIInChI=1S/C12H12F2N2O6/c13-7(14)1-3-12(21)9(19)6(5-17)22-10(12)16-4-2-8(18)15-11(16)20/h2-4,6,9-10,17,19,21H,5H2,(H,15,18,20)/t6-,9-,10-,12-/m1/s1
InChIKeyKAEMLALIRZJSNC-XYHAGOFUSA-N
MW318.23 g/mol
LogP-1.55
Rot. Bonds3

About 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 66555023) has the molecular formula C12H12F2N2O6 and a molecular weight of 318.23 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID66555023
Molecular FormulaC12H12F2N2O6
Molecular Weight318.23 g/mol
Exact Mass318.07
IUPAC Name1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C=C=C(F)F)c(=O)[nH]1
InChIInChI=1S/C12H12F2N2O6/c13-7(14)1-3-12(21)9(19)6(5-17)22-10(12)16-4-2-8(18)15-11(16)20/h2-4,6,9-10,17,19,21H,5H2,(H,15,18,20)/t6-,9-,10-,12-/m1/s1
InChIKeyKAEMLALIRZJSNC-XYHAGOFUSA-N
XLogP-1.55
TPSA124.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66555024
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 66555359
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 146404049
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(4R,6R)-2,2-difluoro-7-hydroxy-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-yl]pyrimidine-2,4-dione
CID 162571960
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 66555023) is 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@]2(O)C=C=C(F)F)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is KAEMLALIRZJSNC-XYHAGOFUSA-N. The full InChI is InChI=1S/C12H12F2N2O6/c13-7(14)1-3-12(21)9(19)6(5-17)22-10(12)16-4-2-8(18)15-11(16)20/h2-4,6,9-10,17,19,21H,5H2,(H,15,18,20)/t6-,9-,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 318.23 g/mol, XLogP of -1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5R)-3-(3,3-difluoropropa-1,2-dienyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 66555023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).