3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one

C26H43N3O4 — CID 71202110

IUPAC3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2n1C
InChIInChI=1S/C26H43N3O4/c1-3-4-11-16-32-17-12-9-7-5-6-8-10-13-22-18-21-19-29(24-15-14-23(20-30)33-24)26(31)27-25(21)28(22)2/h18-19,23-24,30H,3-17,20H2,1-2H3/t23-,24+/m1/s1
InChIKeyHZJJGQSLAZOYNR-RPWUZVMVSA-N
MW461.65 g/mol
LogP4.88
Rot. Bonds16

About 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one

3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 71202110) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID71202110
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Name3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2n1C
InChIInChI=1S/C26H43N3O4/c1-3-4-11-16-32-17-12-9-7-5-6-8-10-13-22-18-21-19-29(24-15-14-23(20-30)33-24)26(31)27-25(21)28(22)2/h18-19,23-24,30H,3-17,20H2,1-2H3/t23-,24+/m1/s1
InChIKeyHZJJGQSLAZOYNR-RPWUZVMVSA-N
XLogP4.88
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-6-(9-propoxynonyl)furo[2,3-d]pyrimidin-2-one
CID 71202189
6-decyl-3-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 3007809
3-[5-(hydroxymethyl)oxolan-2-yl]-6-tetradecylfuro[2,3-d]pyrimidin-2-one
CID 21020203
4-amino-1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 71158798
6-(5-butoxypentyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 511678
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367080
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7-dimethylpyrrolo[2,3-d]pyrimidin-2-one
CID 175677114
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
4-amino-1-[(6S)-6-(hydroxymethyl)oxan-2-yl]-5-methylpyrimidin-2-one
CID 171505178
6-(4-hexoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 504630

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one (CID 71202110) is 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one is CCCCCOCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2n1C.
What is the InChIKey of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is HZJJGQSLAZOYNR-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-3-4-11-16-32-17-12-9-7-5-6-8-10-13-22-18-21-19-29(24-15-14-23(20-30)33-24)26(31)27-25(21)28(22)2/h18-19,23-24,30H,3-17,20H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one?
3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 461.65 g/mol, XLogP of 4.88, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-6-(9-pentoxynonyl)pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 71202110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).