3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile

C13H17N3O5 — CID 69164526

IUPAC3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
SMILESCc1cn([C@H]2CC(OCCC#N)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O5/c1-8-6-16(13(19)15-12(8)18)11-5-9(10(7-17)21-11)20-4-2-3-14/h6,9-11,17H,2,4-5,7H2,1H3,(H,15,18,19)/t9?,10-,11-/m1/s1
InChIKeyAOAYCHXYSXQVPG-FHZGLPGMSA-N
MW295.30 g/mol
LogP-0.58
Rot. Bonds5

About 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile

3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile (PubChem CID 69164526) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile.

Molecular Properties

Compound Name3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
PubChem CID69164526
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
SMILESCc1cn([C@H]2CC(OCCC#N)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H17N3O5/c1-8-6-16(13(19)15-12(8)18)11-5-9(10(7-17)21-11)20-4-2-3-14/h6,9-11,17H,2,4-5,7H2,1H3,(H,15,18,19)/t9?,10-,11-/m1/s1
InChIKeyAOAYCHXYSXQVPG-FHZGLPGMSA-N
XLogP-0.58
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175775727
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10005969
1-[(2S,4S,5S)-4-(3-fluoropropoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 25032417
1-[(2R,5R)-5-(hydroxymethyl)-4-prop-2-enoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 58059985
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]oxolan-2-yl]-5-methylpyrimidine-2,4-dione iodide
CID 10005968
3-[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropyl-trimethylazanium
CID 10457362
1-[(2R,4S,5R)-4-hydroxy-5-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-[[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 100978051
1-[(2R,4S,5R)-4-(ethylsulfanylmethoxy)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 167320681
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
CID 5463

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile?
The IUPAC name of 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile (CID 69164526) is 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile.
What is the SMILES notation for 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile?
The canonical SMILES for 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile is Cc1cn([C@H]2CC(OCCC#N)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile?
The InChIKey is AOAYCHXYSXQVPG-FHZGLPGMSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8-6-16(13(19)15-12(8)18)11-5-9(10(7-17)21-11)20-4-2-3-14/h6,9-11,17H,2,4-5,7H2,1H3,(H,15,18,19)/t9?,10-,11-/m1/s1.
What are the key properties of 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile?
3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile has a molecular weight of 295.30 g/mol, XLogP of -0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile is sourced from PubChem (CID 69164526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).