9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one

C25H36N4O4 — CID 154334747

IUPAC9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C25H36N4O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-28-15-27-24-23(25(28)32)26-16-29(24)22-13-20(31)21(14-30)33-22/h7,9,11,15-16,20-22,30-31H,5-6,8,10,12-14H2,1-4H3/t20-,21+,22+/m0/s1
InChIKeyCDDULECPHUWXMB-BHDDXSALSA-N
MW456.59 g/mol
LogP3.65
Rot. Bonds10

About 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one

9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one (PubChem CID 154334747) has the molecular formula C25H36N4O4 and a molecular weight of 456.59 g/mol. Its IUPAC name is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one.

Molecular Properties

Compound Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
PubChem CID154334747
Molecular FormulaC25H36N4O4
Molecular Weight456.59 g/mol
Exact Mass456.27
IUPAC Name9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
SMILESCC(C)=CCCC(C)=CCCC(C)=CCn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O
InChIInChI=1S/C25H36N4O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-28-15-27-24-23(25(28)32)26-16-29(24)22-13-20(31)21(14-30)33-22/h7,9,11,15-16,20-22,30-31H,5-6,8,10,12-14H2,1-4H3/t20-,21+,22+/m0/s1
InChIKeyCDDULECPHUWXMB-BHDDXSALSA-N
XLogP3.65
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one
CID 123422169
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methylpurin-6-one
CID 118885108
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
(2R,3S,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolan-3-ol;hydroiodide
CID 160626765
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propan-2-ylpurin-6-one
CID 68772844
(6S,8S)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 135801427
3-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-1-yl]propanoic acid
CID 140544009
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(2-nitrophenyl)purin-6-one
CID 10761867
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one?
The IUPAC name of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one (CID 154334747) is 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one.
What is the SMILES notation for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one?
The canonical SMILES for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one is CC(C)=CCCC(C)=CCCC(C)=CCn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=O.
What is the InChIKey of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one?
The InChIKey is CDDULECPHUWXMB-BHDDXSALSA-N. The full InChI is InChI=1S/C25H36N4O4/c1-17(2)7-5-8-18(3)9-6-10-19(4)11-12-28-15-27-24-23(25(28)32)26-16-29(24)22-13-20(31)21(14-30)33-22/h7,9,11,15-16,20-22,30-31H,5-6,8,10,12-14H2,1-4H3/t20-,21+,22+/m0/s1.
What are the key properties of 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one?
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one has a molecular weight of 456.59 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)purin-6-one is sourced from PubChem (CID 154334747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).