1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione

C18H19N5O6 — CID 118004942

IUPAC1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H19N5O6/c24-9-13-14(25)15(26)17(29-13)23-7-11(16(27)19-18(23)28)6-22-8-12(20-21-22)10-4-2-1-3-5-10/h1-5,7-8,13-15,17,24-26H,6,9H2,(H,19,27,28)/t13-,14?,15+,17-/m1/s1
InChIKeyAKUNYIXOHRHTPC-LFDXPVSYSA-N
MW401.38 g/mol
LogP-1.55
Rot. Bonds5

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

1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione (PubChem CID 118004942) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione
PubChem CID118004942
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1Cn1cc(-c2ccccc2)nn1
InChIInChI=1S/C18H19N5O6/c24-9-13-14(25)15(26)17(29-13)23-7-11(16(27)19-18(23)28)6-22-8-12(20-21-22)10-4-2-1-3-5-10/h1-5,7-8,13-15,17,24-26H,6,9H2,(H,19,27,28)/t13-,14?,15+,17-/m1/s1
InChIKeyAKUNYIXOHRHTPC-LFDXPVSYSA-N
XLogP-1.55
TPSA155.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-ethyltriazol-1-yl)methyl]pyrimidine-2,4-dione
CID 123614346
5-[(1-benzyltriazol-4-yl)methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123879590
methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate
CID 175676997
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 3001487
1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 46876101
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(furan-2-yl)pyrimidine-2,4-dione
CID 90220460
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
5-benzyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)-3-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 67460535
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethoxy]oxane-3,4,5-triol
CID 102169491

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione (CID 118004942) is 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1Cn1cc(-c2ccccc2)nn1.
What is the InChIKey of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione?
The InChIKey is AKUNYIXOHRHTPC-LFDXPVSYSA-N. The full InChI is InChI=1S/C18H19N5O6/c24-9-13-14(25)15(26)17(29-13)23-7-11(16(27)19-18(23)28)6-22-8-12(20-21-22)10-4-2-1-3-5-10/h1-5,7-8,13-15,17,24-26H,6,9H2,(H,19,27,28)/t13-,14?,15+,17-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione?
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione has a molecular weight of 401.38 g/mol, XLogP of -1.55, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118004942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).