1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione

C12H15N5O5 — CID 44579112

IUPAC1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)nn2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O5/c18-6-9-8(19)3-11(22-9)17-5-7(14-15-17)4-16-2-1-10(20)13-12(16)21/h1-2,5,8-9,11,18-19H,3-4,6H2,(H,13,20,21)/t8-,9+,11+/m0/s1
InChIKeyJJDQNUVSTBBHQB-IQJOONFLSA-N
MW309.28 g/mol
LogP-2.18
Rot. Bonds4

About 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione

1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione (PubChem CID 44579112) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
PubChem CID44579112
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Name1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione
SMILESO=c1ccn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)nn2)c(=O)[nH]1
InChIInChI=1S/C12H15N5O5/c18-6-9-8(19)3-11(22-9)17-5-7(14-15-17)4-16-2-1-10(20)13-12(16)21/h1-2,5,8-9,11,18-19H,3-4,6H2,(H,13,20,21)/t8-,9+,11+/m0/s1
InChIKeyJJDQNUVSTBBHQB-IQJOONFLSA-N
XLogP-2.18
TPSA135.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-2.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione (CID 44579112) is 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione is O=c1ccn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)nn2)c(=O)[nH]1.
What is the InChIKey of 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is JJDQNUVSTBBHQB-IQJOONFLSA-N. The full InChI is InChI=1S/C12H15N5O5/c18-6-9-8(19)3-11(22-9)17-5-7(14-15-17)4-16-2-1-10(20)13-12(16)21/h1-2,5,8-9,11,18-19H,3-4,6H2,(H,13,20,21)/t8-,9+,11+/m0/s1.
What are the key properties of 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione?
1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 309.28 g/mol, XLogP of -2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]triazol-4-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 44579112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).