1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione

C31H23N5O5 — CID 134815939

IUPAC1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-n1cc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)nn1
InChIInChI=1S/C31H23N5O5/c37-15-26-25(38)12-27(41-26)35-14-24(30(39)32-31(35)40)36-13-23(33-34-36)17-10-11-22-20-7-2-5-16-4-1-6-19(28(16)20)21-9-3-8-18(17)29(21)22/h1-11,13-14,25-27,37-38H,12,15H2,(H,32,39,40)/t25-,26+,27+/m0/s1
InChIKeyBBXIZXUQEOSZRT-OYUWMTPXSA-N
MW545.56 g/mol
LogP3.48
Rot. Bonds4

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

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione (PubChem CID 134815939) has the molecular formula C31H23N5O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione
PubChem CID134815939
Molecular FormulaC31H23N5O5
Molecular Weight545.56 g/mol
Exact Mass545.17
IUPAC Name1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-n1cc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)nn1
InChIInChI=1S/C31H23N5O5/c37-15-26-25(38)12-27(41-26)35-14-24(30(39)32-31(35)40)36-13-23(33-34-36)17-10-11-22-20-7-2-5-16-4-1-6-19(28(16)20)21-9-3-8-18(17)29(21)22/h1-11,13-14,25-27,37-38H,12,15H2,(H,32,39,40)/t25-,26+,27+/m0/s1
InChIKeyBBXIZXUQEOSZRT-OYUWMTPXSA-N
XLogP3.48
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione (CID 134815939) is 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-n1cc(-c2ccc3c4cccc5cccc(c6cccc2c63)c54)nn1.
What is the InChIKey of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione?
The InChIKey is BBXIZXUQEOSZRT-OYUWMTPXSA-N. The full InChI is InChI=1S/C31H23N5O5/c37-15-26-25(38)12-27(41-26)35-14-24(30(39)32-31(35)40)36-13-23(33-34-36)17-10-11-22-20-7-2-5-16-4-1-6-19(28(16)20)21-9-3-8-18(17)29(21)22/h1-11,13-14,25-27,37-38H,12,15H2,(H,32,39,40)/t25-,26+,27+/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione?
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione has a molecular weight of 545.56 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-perylen-3-yltriazol-1-yl)pyrimidine-2,4-dione is sourced from PubChem (CID 134815939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).