1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

C17H23N5O10 — CID 70880419

IUPAC1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](COCc3cn(C4OCC(O)C(O)C4O)nn3)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C17H23N5O10/c23-8-5-31-16(13(27)11(8)25)22-3-7(19-20-22)4-30-6-9-12(26)14(28)15(32-9)21-2-1-10(24)18-17(21)29/h1-3,8-9,11-16,23,25-28H,4-6H2,(H,18,24,29)/t8?,9-,11?,12?,13?,14?,15-,16?/m1/s1
InChIKeyNLCKPPQOWDLNTP-TZHSCYIASA-N
MW457.40 g/mol
LogP-4.42
Rot. Bonds6

About 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 70880419) has the molecular formula C17H23N5O10 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID70880419
Molecular FormulaC17H23N5O10
Molecular Weight457.40 g/mol
Exact Mass457.14
IUPAC Name1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESO=c1ccn([C@@H]2O[C@H](COCc3cn(C4OCC(O)C(O)C4O)nn3)C(O)C2O)c(=O)[nH]1
InChIInChI=1S/C17H23N5O10/c23-8-5-31-16(13(27)11(8)25)22-3-7(19-20-22)4-30-6-9-12(26)14(28)15(32-9)21-2-1-10(24)18-17(21)29/h1-3,8-9,11-16,23,25-28H,4-6H2,(H,18,24,29)/t8?,9-,11?,12?,13?,14?,15-,16?/m1/s1
InChIKeyNLCKPPQOWDLNTP-TZHSCYIASA-N
XLogP-4.42
TPSA214.41 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500457.40
LogP ≤ 5-4.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methylsulfanylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22899191
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
2-[4-(phenylmethoxymethyl)triazol-1-yl]oxane-3,4,5-triol
CID 59360693
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-bromoacetate
CID 3082267
1-[(2R,3R,4S,5R)-3-[4-[(4-chlorophenoxy)methyl]triazol-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139226103
[(2R,3R,5R)-5-(2,4-dioxo(2,4,5,6-13C4)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494018
[(2R,3S,4S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71313476
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 70880419) is 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is O=c1ccn([C@@H]2O[C@H](COCc3cn(C4OCC(O)C(O)C4O)nn3)C(O)C2O)c(=O)[nH]1.
What is the InChIKey of 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NLCKPPQOWDLNTP-TZHSCYIASA-N. The full InChI is InChI=1S/C17H23N5O10/c23-8-5-31-16(13(27)11(8)25)22-3-7(19-20-22)4-30-6-9-12(26)14(28)15(32-9)21-2-1-10(24)18-17(21)29/h1-3,8-9,11-16,23,25-28H,4-6H2,(H,18,24,29)/t8?,9-,11?,12?,13?,14?,15-,16?/m1/s1.
What are the key properties of 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 457.40 g/mol, XLogP of -4.42, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3,4-dihydroxy-5-[[1-(3,4,5-trihydroxyoxan-2-yl)triazol-4-yl]methoxymethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 70880419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).