3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one

C13H17N3O4 — CID 175677114

IUPAC3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2n1C
InChIInChI=1S/C13H17N3O4/c1-7-3-8-5-16(13(19)14-12(8)15(7)2)11-4-9(18)10(6-17)20-11/h3,5,9-11,17-18H,4,6H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyPCOHRHDYPXWRCS-HBNTYKKESA-N
MW279.30 g/mol
LogP-0.32
Rot. Bonds2

About 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 175677114) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one
PubChem CID175677114
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one
SMILESCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2n1C
InChIInChI=1S/C13H17N3O4/c1-7-3-8-5-16(13(19)14-12(8)15(7)2)11-4-9(18)10(6-17)20-11/h3,5,9-11,17-18H,4,6H2,1-2H3/t9-,10+,11+/m0/s1
InChIKeyPCOHRHDYPXWRCS-HBNTYKKESA-N
XLogP-0.32
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-6-yl]furo[2,3-d]pyrimidin-2-one
CID 101488425
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-pyrrolidin-1-ylpyrimidin-2-one
CID 165413697
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
5-acetyl-4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72736985
6-(4-butyl-2,3,5,6-tetramethylphenyl)-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 58108961
6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 102412837
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-methylphenyl)ethynyl]furo[2,3-d]pyrimidin-2-one
CID 16756972
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
CID 18650320
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,6-dihydrofuro[2,3-d]pyrimidin-2-one
CID 22211371

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one (CID 175677114) is 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one is Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2n1C.
What is the InChIKey of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is PCOHRHDYPXWRCS-HBNTYKKESA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-3-8-5-16(13(19)14-12(8)15(7)2)11-4-9(18)10(6-17)20-11/h3,5,9-11,17-18H,4,6H2,1-2H3/t9-,10+,11+/m0/s1.
What are the key properties of 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one?
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 279.30 g/mol, XLogP of -0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 175677114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).