5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C25H33N5O5 — CID 11340666

IUPAC5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCc1cccc(Cn2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)c1
InChIInChI=1S/C25H33N5O5/c1-2-3-4-5-6-8-17-9-7-10-18(11-17)13-29-15-20(27-28-29)19-14-30(25(34)26-24(19)33)23-12-21(32)22(16-31)35-23/h7,9-11,14-15,21-23,31-32H,2-6,8,12-13,16H2,1H3,(H,26,33,34)/t21-,22+,23+/m0/s1
InChIKeyZOWVLPAPULBXCH-YTFSRNRJSA-N
MW483.57 g/mol
LogP2.00
Rot. Bonds11

About 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 11340666) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID11340666
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Name5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCCCCCCc1cccc(Cn2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)c1
InChIInChI=1S/C25H33N5O5/c1-2-3-4-5-6-8-17-9-7-10-18(11-17)13-29-15-20(27-28-29)19-14-30(25(34)26-24(19)33)23-12-21(32)22(16-31)35-23/h7,9-11,14-15,21-23,31-32H,2-6,8,12-13,16H2,1H3,(H,26,33,34)/t21-,22+,23+/m0/s1
InChIKeyZOWVLPAPULBXCH-YTFSRNRJSA-N
XLogP2.00
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11351196
5-[1-[(2-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11487531
5-[1-[(4-butylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778047
5-[1-(2,6-difluorophenyl)triazol-4-yl]-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71589795
5-(1-benzyltriazol-4-yl)-1-[(2R,4S,5R)-4-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 20778049
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-(4-propan-2-ylphenyl)triazol-4-yl]pyrimidine-2,4-dione
CID 71589749
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;5-[(4-decyltriazol-1-yl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 134815458
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(5-phenyl-1,2-oxazol-3-yl)pyrimidine-2,4-dione
CID 122180718
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-iodophenyl)pyrimidine-2,4-dione
CID 10670271
5-(4-fluorophenyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 11151381
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[1-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyrimidine-2,4-dione
CID 51041060

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 11340666) is 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CCCCCCCc1cccc(Cn2cc(-c3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)[nH]c3=O)nn2)c1.
What is the InChIKey of 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ZOWVLPAPULBXCH-YTFSRNRJSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-2-3-4-5-6-8-17-9-7-10-18(11-17)13-29-15-20(27-28-29)19-14-30(25(34)26-24(19)33)23-12-21(32)22(16-31)35-23/h7,9-11,14-15,21-23,31-32H,2-6,8,12-13,16H2,1H3,(H,26,33,34)/t21-,22+,23+/m0/s1.
What are the key properties of 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 483.57 g/mol, XLogP of 2.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-heptylphenyl)methyl]triazol-4-yl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 11340666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).