3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile

C12H16N4O4 — CID 10779105

IUPAC3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C12H16N4O4/c13-3-1-4-14-10-2-5-16(12(19)15-10)11-6-8(18)9(7-17)20-11/h2,5,8-9,11,17-18H,1,4,6-7H2,(H,14,15,19)/t8-,9+,11+/m0/s1
InChIKeyVYQJZBXNOKRICF-IQJOONFLSA-N
MW280.28 g/mol
LogP-0.79
Rot. Bonds5

About 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile

3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile (PubChem CID 10779105) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
PubChem CID10779105
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile
SMILESN#CCCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
InChIInChI=1S/C12H16N4O4/c13-3-1-4-14-10-2-5-16(12(19)15-10)11-6-8(18)9(7-17)20-11/h2,5,8-9,11,17-18H,1,4,6-7H2,(H,14,15,19)/t8-,9+,11+/m0/s1
InChIKeyVYQJZBXNOKRICF-IQJOONFLSA-N
XLogP-0.79
TPSA120.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminohexylamino)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14698388
3-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]sulfanylpropanenitrile
CID 155885930
N-[1-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 7282363
4-(15N)azanyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4,1,3-15N2)pyrimidin-2-one
CID 123353107
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 1223201
1-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-3-phenylurea
CID 15375899
N-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pyridine-4-carboxamide
CID 10958519
N-[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-4-methylbenzamide
CID 18736624
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidin-2-one
CID 100999002
N-[1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 155602775
4-[bis(2,2-dimethylaziridin-1-yl)phosphorylamino]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 14775402
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-[tris(4-methoxyphenyl)methylamino]pyrimidin-2-one
CID 68542164

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile (CID 10779105) is 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile is N#CCCNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1.
What is the InChIKey of 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile?
The InChIKey is VYQJZBXNOKRICF-IQJOONFLSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-3-1-4-14-10-2-5-16(12(19)15-10)11-6-8(18)9(7-17)20-11/h2,5,8-9,11,17-18H,1,4,6-7H2,(H,14,15,19)/t8-,9+,11+/m0/s1.
What are the key properties of 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile?
3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile has a molecular weight of 280.28 g/mol, XLogP of -0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]propanenitrile is sourced from PubChem (CID 10779105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).