[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride

C15H17ClN4O6 — CID 90680056

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride
SMILESCl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3cccnc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C15H16N4O6.ClH/c16-10-3-5-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-2-1-4-17-6-8;/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23);1H/t9-,11-,12+,13-;/m1./s1
InChIKeyYQJCEJINTPBTJF-HHBTZVFLSA-N
MW384.78 g/mol
LogP-0.88
Rot. Bonds4

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride (PubChem CID 90680056) has the molecular formula C15H17ClN4O6 and a molecular weight of 384.78 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride
PubChem CID90680056
Molecular FormulaC15H17ClN4O6
Molecular Weight384.78 g/mol
Exact Mass384.08
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride
SMILESCl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3cccnc3)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C15H16N4O6.ClH/c16-10-3-5-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-2-1-4-17-6-8;/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23);1H/t9-,11-,12+,13-;/m1./s1
InChIKeyYQJCEJINTPBTJF-HHBTZVFLSA-N
XLogP-0.88
TPSA149.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

3-Carboxy-1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-Hydroxymethyl-Tetrahydro-Furan-2-Yl)-Pyridinium
CID 161234
D-Ribosylnicotinate
CID 161233
1-[3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyridin-1-ium-3-carboxylate
CID 25203005
fl5Ura-dRibf-nicotinoyl
CID 127028854
bis[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] pyridine-3,5-dicarboxylate
CID 127028884
AZT Nicotinate
CID 451382
ethyl 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 16070037
ethyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate
CID 16678294
AZT-DHP (*Quaternary salt*)
CID 451381
N-(beta-D-glucosyl)nicotinate
CID 24771779
[3-[(2R,3R,4S,5S)-5-fluoro-3,4-bis(2-methylpropanoyloxy)-5-(2-methylpropanoyloxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl pyridine-3-carboxylate
CID 175670819
[5-(5-Methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 14444237

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride (CID 90680056) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride is Cl.Nc1ccn([C@@H]2O[C@H](COC(=O)c3cccnc3)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride?
The InChIKey is YQJCEJINTPBTJF-HHBTZVFLSA-N. The full InChI is InChI=1S/C15H16N4O6.ClH/c16-10-3-5-19(15(23)18-10)13-12(21)11(20)9(25-13)7-24-14(22)8-2-1-4-17-6-8;/h1-6,9,11-13,20-21H,7H2,(H2,16,18,23);1H/t9-,11-,12+,13-;/m1./s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride has a molecular weight of 384.78 g/mol, XLogP of -0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 90680056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).