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

C25H40N2O5 — CID 513876

IUPAC5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
SMILESCCCCCCCCc1oc2nc(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)cc2c1CCCCCC
InChIInChI=1S/C25H40N2O5/c1-3-5-7-9-10-12-14-21-18(13-11-8-6-4-2)19-16-27(25(30)26-24(19)32-21)23-15-20(29)22(17-28)31-23/h16,20,22-23,28-29H,3-15,17H2,1-2H3/t20-,22+,23+/m0/s1
InChIKeyKPSMQTFCIYANFX-MDNUFGMLSA-N
MW448.60 g/mol
LogP4.66
Rot. Bonds14

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

5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one (PubChem CID 513876) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
PubChem CID513876
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
SMILESCCCCCCCCc1oc2nc(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)cc2c1CCCCCC
InChIInChI=1S/C25H40N2O5/c1-3-5-7-9-10-12-14-21-18(13-11-8-6-4-2)19-16-27(25(30)26-24(19)32-21)23-15-20(29)22(17-28)31-23/h16,20,22-23,28-29H,3-15,17H2,1-2H3/t20-,22+,23+/m0/s1
InChIKeyKPSMQTFCIYANFX-MDNUFGMLSA-N
XLogP4.66
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylfuro[2,3-d]pyrimidin-2-one
CID 5272675
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
6-(5-butoxypentyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 511678
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
4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 162647981
6-(4-hexoxyphenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 504630
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
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528
6-hept-6-ynyl-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 22211307
[(2R,3S,5R)-3-acetyloxy-5-(5-chloro-2-oxo-6-pentylfuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 102407754
4-amino-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one;ethane
CID 144939654
3-[(4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(4-pentylphenyl)furo[2,3-d]pyrimidin-2-one
CID 3011494

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one?
The IUPAC name of 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one (CID 513876) is 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one?
The canonical SMILES for 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one is CCCCCCCCc1oc2nc(=O)n([C@H]3C[C@H](O)[C@@H](CO)O3)cc2c1CCCCCC.
What is the InChIKey of 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one?
The InChIKey is KPSMQTFCIYANFX-MDNUFGMLSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-3-5-7-9-10-12-14-21-18(13-11-8-6-4-2)19-16-27(25(30)26-24(19)32-21)23-15-20(29)22(17-28)31-23/h16,20,22-23,28-29H,3-15,17H2,1-2H3/t20-,22+,23+/m0/s1.
What are the key properties of 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one?
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one has a molecular weight of 448.60 g/mol, XLogP of 4.66, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 513876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).