methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate

C14H17N5O8 — CID 175676997

IUPACmethyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)nn1
InChIInChI=1S/C14H17N5O8/c1-26-13(24)7-4-18(17-16-7)2-6-3-19(14(25)15-11(6)23)12-10(22)9(21)8(5-20)27-12/h3-4,8-10,12,20-22H,2,5H2,1H3,(H,15,23,25)/t8-,9-,10-,12-/m1/s1
InChIKeyHUFYFTPQHIBLNX-DNRKLUKYSA-N
MW383.32 g/mol
LogP-3.43
Rot. Bonds5

About methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate

methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate (PubChem CID 175676997) has the molecular formula C14H17N5O8 and a molecular weight of 383.32 g/mol. Its IUPAC name is methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate
PubChem CID175676997
Molecular FormulaC14H17N5O8
Molecular Weight383.32 g/mol
Exact Mass383.11
IUPAC Namemethyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)nn1
InChIInChI=1S/C14H17N5O8/c1-26-13(24)7-4-18(17-16-7)2-6-3-19(14(25)15-11(6)23)12-10(22)9(21)8(5-20)27-12/h3-4,8-10,12,20-22H,2,5H2,1H3,(H,15,23,25)/t8-,9-,10-,12-/m1/s1
InChIKeyHUFYFTPQHIBLNX-DNRKLUKYSA-N
XLogP-3.43
TPSA181.79 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.32
LogP ≤ 5-3.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate with MolForge

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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
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-phenyltriazol-1-yl)methyl]pyrimidine-2,4-dione
CID 118004942
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-oxopropyl)pyrimidine-2,4-dione
CID 57450617
2-[1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 57091267
5-[(1-benzyltriazol-4-yl)methyl]-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123879590
1-[(2S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 57210215
methyl 2-[1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 118370248
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-oxobutyl)pyrimidine-2,4-dione
CID 59207871
2-[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetic acid
CID 14776496
[1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methylurea
CID 150002970
methyl 1-[[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carboxylate
CID 53483731
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7282395

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate?
The IUPAC name of 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) is methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate is COC(=O)c1cn(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)[nH]c2=O)nn1.
What is the InChIKey of methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate?
The InChIKey is HUFYFTPQHIBLNX-DNRKLUKYSA-N. The full InChI is InChI=1S/C14H17N5O8/c1-26-13(24)7-4-18(17-16-7)2-6-3-19(14(25)15-11(6)23)12-10(22)9(21)8(5-20)27-12/h3-4,8-10,12,20-22H,2,5H2,1H3,(H,15,23,25)/t8-,9-,10-,12-/m1/s1.
What are the key properties of methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate?
methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate has a molecular weight of 383.32 g/mol, XLogP of -3.43, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 175676997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).