5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one

C26H34N2O6 — CID 5272894

IUPAC5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
SMILESCCCCCCCC1=C(c2ccc(C(C)=O)cc2)C2CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2O1
InChIInChI=1S/C26H34N2O6/c1-3-4-5-6-7-8-21-24(18-11-9-17(10-12-18)16(2)30)19-14-28(26(32)27-25(19)34-21)23-13-20(31)22(15-29)33-23/h9-12,19-20,22-23,29,31H,3-8,13-15H2,1-2H3/t19?,20-,22+,23+/m0/s1
InChIKeyDDIPYUMTLUVVAM-CAHSUYGBSA-N
MW470.57 g/mol
LogP3.91
Rot. Bonds10

About 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one

5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one (PubChem CID 5272894) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
PubChem CID5272894
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
SMILESCCCCCCCC1=C(c2ccc(C(C)=O)cc2)C2CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2O1
InChIInChI=1S/C26H34N2O6/c1-3-4-5-6-7-8-21-24(18-11-9-17(10-12-18)16(2)30)19-14-28(26(32)27-25(19)34-21)23-13-20(31)22(15-29)33-23/h9-12,19-20,22-23,29,31H,3-8,13-15H2,1-2H3/t19?,20-,22+,23+/m0/s1
InChIKeyDDIPYUMTLUVVAM-CAHSUYGBSA-N
XLogP3.91
TPSA108.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
CID 5272891
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-propyl-2H-1,3,5-triazin-4-one
CID 22808829
3-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 101344548
1-[4-[4-[6-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]phenyl]phenyl]ethanone
CID 139184636
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylfuro[2,3-d]pyrimidin-2-one
CID 5272675
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 513876
4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 162647981
6-amino-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyrimidine-2,5-dione;phosphoric acid
CID 174794357
6-(5-butoxypentyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
CID 511678
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
(5R)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 90295344
(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10782729

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
The IUPAC name of 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one (CID 5272894) is 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
The canonical SMILES for 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one is CCCCCCCC1=C(c2ccc(C(C)=O)cc2)C2CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2O1.
What is the InChIKey of 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
The InChIKey is DDIPYUMTLUVVAM-CAHSUYGBSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-3-4-5-6-7-8-21-24(18-11-9-17(10-12-18)16(2)30)19-14-28(26(32)27-25(19)34-21)23-13-20(31)22(15-29)33-23/h9-12,19-20,22-23,29,31H,3-8,13-15H2,1-2H3/t19?,20-,22+,23+/m0/s1.
What are the key properties of 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one has a molecular weight of 470.57 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-6-heptyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 5272894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).