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

C23H30N2O5 — CID 5272891

IUPAC6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
SMILESCCCCCCC1=C(c2ccccc2)C2CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2O1
InChIInChI=1S/C23H30N2O5/c1-2-3-4-8-11-18-21(15-9-6-5-7-10-15)16-13-25(23(28)24-22(16)30-18)20-12-17(27)19(14-26)29-20/h5-7,9-10,16-17,19-20,26-27H,2-4,8,11-14H2,1H3/t16?,17-,19+,20+/m0/s1
InChIKeyHVSZHHZTOQMCBV-KSRCZVEISA-N
MW414.50 g/mol
LogP3.32
Rot. Bonds8

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

6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one (PubChem CID 5272891) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
PubChem CID5272891
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one
SMILESCCCCCCC1=C(c2ccccc2)C2CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2O1
InChIInChI=1S/C23H30N2O5/c1-2-3-4-8-11-18-21(15-9-6-5-7-10-15)16-13-25(23(28)24-22(16)30-18)20-12-17(27)19(14-26)29-20/h5-7,9-10,16-17,19-20,26-27H,2-4,8,11-14H2,1H3/t16?,17-,19+,20+/m0/s1
InChIKeyHVSZHHZTOQMCBV-KSRCZVEISA-N
XLogP3.32
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylfuro[2,3-d]pyrimidin-2-one
CID 5272675
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
5-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-octylfuro[2,3-d]pyrimidin-2-one
CID 513876
(5S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-5-phenylselanyl-1,3-diazinane-2,4-dione
CID 101137511
4-(hexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 162647981
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenylpyrimidin-2-one
CID 5274196
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
(2R,3S,5R)-5-(4-amino-3-hex-1-ynylpyrazolo[3,4-d]pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10782729
(2R,3S,5R)-5-(6-amino-8-pentylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 512596

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
The IUPAC name of 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) is 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one is CCCCCCC1=C(c2ccccc2)C2CN([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C2O1.
What is the InChIKey of 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
The InChIKey is HVSZHHZTOQMCBV-KSRCZVEISA-N. The full InChI is InChI=1S/C23H30N2O5/c1-2-3-4-8-11-18-21(15-9-6-5-7-10-15)16-13-25(23(28)24-22(16)30-18)20-12-17(27)19(14-26)29-20/h5-7,9-10,16-17,19-20,26-27H,2-4,8,11-14H2,1H3/t16?,17-,19+,20+/m0/s1.
What are the key properties of 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one?
6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one has a molecular weight of 414.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-phenyl-4,4a-dihydrofuro[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 5272891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).