7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one

C13H14F2N2O4 — CID 160754219

IUPAC7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CC=C2[C@]1(O)CC(CO)[C@@H](O)C1(F)F
InChIInChI=1S/C13H14F2N2O4/c14-13(15)10(19)6(4-18)3-12(13,21)8-2-1-7-9(8)16-5-17-11(7)20/h2,5-6,10,18-19,21H,1,3-4H2,(H,16,17,20)/t6?,10-,12-/m1/s1
InChIKeyCJARROMKAZYPHN-BPKNBMATSA-N
MW300.26 g/mol
LogP-0.55
Rot. Bonds2

About 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one

7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one (PubChem CID 160754219) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
PubChem CID160754219
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]cnc2c1CC=C2[C@]1(O)CC(CO)[C@@H](O)C1(F)F
InChIInChI=1S/C13H14F2N2O4/c14-13(15)10(19)6(4-18)3-12(13,21)8-2-1-7-9(8)16-5-17-11(7)20/h2,5-6,10,18-19,21H,1,3-4H2,(H,16,17,20)/t6?,10-,12-/m1/s1
InChIKeyCJARROMKAZYPHN-BPKNBMATSA-N
XLogP-0.55
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one (CID 160754219) is 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]cnc2c1CC=C2[C@]1(O)CC(CO)[C@@H](O)C1(F)F.
What is the InChIKey of 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is CJARROMKAZYPHN-BPKNBMATSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-13(15)10(19)6(4-18)3-12(13,21)8-2-1-7-9(8)16-5-17-11(7)20/h2,5-6,10,18-19,21H,1,3-4H2,(H,16,17,20)/t6?,10-,12-/m1/s1.
What are the key properties of 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one?
7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 300.26 g/mol, XLogP of -0.55, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R)-2,2-difluoro-1,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 160754219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).