2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde

C13H19N3O5 — CID 59965063

IUPAC2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde
SMILESCNc1ccn([C@@H]2O[C@H](CC=O)C(OC)C2OC)c(=O)n1
InChIInChI=1S/C13H19N3O5/c1-14-9-4-6-16(13(18)15-9)12-11(20-3)10(19-2)8(21-12)5-7-17/h4,6-8,10-12H,5H2,1-3H3,(H,14,15,18)/t8-,10?,11?,12-/m1/s1
InChIKeyCQLSCZPZYRDZDJ-OZOYIQBDSA-N
MW297.31 g/mol
LogP-0.20
Rot. Bonds6

About 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde

2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde (PubChem CID 59965063) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde
PubChem CID59965063
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde
SMILESCNc1ccn([C@@H]2O[C@H](CC=O)C(OC)C2OC)c(=O)n1
InChIInChI=1S/C13H19N3O5/c1-14-9-4-6-16(13(18)15-9)12-11(20-3)10(19-2)8(21-12)5-7-17/h4,6-8,10-12H,5H2,1-3H3,(H,14,15,18)/t8-,10?,11?,12-/m1/s1
InChIKeyCQLSCZPZYRDZDJ-OZOYIQBDSA-N
XLogP-0.20
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde (CID 59965063) is 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde is CNc1ccn([C@@H]2O[C@H](CC=O)C(OC)C2OC)c(=O)n1.
What is the InChIKey of 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde?
The InChIKey is CQLSCZPZYRDZDJ-OZOYIQBDSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-14-9-4-6-16(13(18)15-9)12-11(20-3)10(19-2)8(21-12)5-7-17/h4,6-8,10-12H,5H2,1-3H3,(H,14,15,18)/t8-,10?,11?,12-/m1/s1.
What are the key properties of 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde?
2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde has a molecular weight of 297.31 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5R)-3,4-dimethoxy-5-[4-(methylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]acetaldehyde is sourced from PubChem (CID 59965063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).