3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C11H13F2N3O5 — CID 123571026

IUPAC3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESO=C1NC2NC(F)=C(F)C2=CN1C1OC(CO)C(O)C1O
InChIInChI=1S/C11H13F2N3O5/c12-5-3-1-16(11(20)15-9(3)14-8(5)13)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,9-10,14,17-19H,2H2,(H,15,20)
InChIKeyCNFWPEMMTLZPMY-UHFFFAOYSA-N
MW305.24 g/mol
LogP-1.63
Rot. Bonds2

About 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123571026) has the molecular formula C11H13F2N3O5 and a molecular weight of 305.24 g/mol. Its IUPAC name is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123571026
Molecular FormulaC11H13F2N3O5
Molecular Weight305.24 g/mol
Exact Mass305.08
IUPAC Name3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESO=C1NC2NC(F)=C(F)C2=CN1C1OC(CO)C(O)C1O
InChIInChI=1S/C11H13F2N3O5/c12-5-3-1-16(11(20)15-9(3)14-8(5)13)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,9-10,14,17-19H,2H2,(H,15,20)
InChIKeyCNFWPEMMTLZPMY-UHFFFAOYSA-N
XLogP-1.63
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 5-1.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(5-fluoro-6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]pentan-3-yloxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 123429839
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
1-[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 7059460
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 123697380
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidine-2-thione
CID 123937396
(6S)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydrazinyl-1,6-dihydropyrimidin-2-one
CID 97299294
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 159440392
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;dihydrate
CID 146673023
6-amino-6-(3-chlorobenzoyl)-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1H-pyrimidin-2-one
CID 162240222
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123571026) is 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is O=C1NC2NC(F)=C(F)C2=CN1C1OC(CO)C(O)C1O.
What is the InChIKey of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is CNFWPEMMTLZPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O5/c12-5-3-1-16(11(20)15-9(3)14-8(5)13)10-7(19)6(18)4(2-17)21-10/h1,4,6-7,9-10,14,17-19H,2H2,(H,15,20).
What are the key properties of 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 305.24 g/mol, XLogP of -1.63, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-difluoro-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123571026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).