5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione

C14H19N5O7 — CID 122205308

IUPAC5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCc1cn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O7/c1-6-2-18(14(25)15-12(6)24)3-7-4-19(17-16-7)13-11(23)10(22)9(21)8(5-20)26-13/h2,4,8-11,13,20-23H,3,5H2,1H3,(H,15,24,25)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyUHZDHWZPLGRUIR-BZNQNGANSA-N
MW369.33 g/mol
LogP-3.54
Rot. Bonds4

About 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione

5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione (PubChem CID 122205308) has the molecular formula C14H19N5O7 and a molecular weight of 369.33 g/mol. Its IUPAC name is 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
PubChem CID122205308
Molecular FormulaC14H19N5O7
Molecular Weight369.33 g/mol
Exact Mass369.13
IUPAC Name5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESCc1cn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c(=O)[nH]c1=O
InChIInChI=1S/C14H19N5O7/c1-6-2-18(14(25)15-12(6)24)3-7-4-19(17-16-7)13-11(23)10(22)9(21)8(5-20)26-13/h2,4,8-11,13,20-23H,3,5H2,1H3,(H,15,24,25)/t8-,9-,10+,11-,13-/m1/s1
InChIKeyUHZDHWZPLGRUIR-BZNQNGANSA-N
XLogP-3.54
TPSA175.72 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

5-methyl-1-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 7300708
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395
1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6473775
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 139024626
(3R,4S,5S,6R)-2-[4-[[bis[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118051780
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-[4-[(5-iodo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11341745
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]oxane-3,4,5-triol
CID 122394152
2-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]guanidine
CID 102200767
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(4-ethyltriazol-1-yl)pyrimidine-2,4-dione
CID 118005019
1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazole-4-carboxylate
CID 91934062
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;diphosphono hydrogen phosphate
CID 158688600
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-ethyltriazol-1-yl)methyl]pyrimidine-2,4-dione
CID 123614346

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione (CID 122205308) is 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione is Cc1cn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is UHZDHWZPLGRUIR-BZNQNGANSA-N. The full InChI is InChI=1S/C14H19N5O7/c1-6-2-18(14(25)15-12(6)24)3-7-4-19(17-16-7)13-11(23)10(22)9(21)8(5-20)26-13/h2,4,8-11,13,20-23H,3,5H2,1H3,(H,15,24,25)/t8-,9-,10+,11-,13-/m1/s1.
What are the key properties of 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 369.33 g/mol, XLogP of -3.54, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 122205308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).