5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione

C12H18N4O6 — CID 144935309

IUPAC5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C=N/c1c(NC[C@H](O)[C@H](O)CCO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1
InChIKeyLFFDRPXUQKVYPE-ZGBHKRMMSA-N
MW314.30 g/mol
LogP-2.13
Rot. Bonds8

About 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione

5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione (PubChem CID 144935309) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione
PubChem CID144935309
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C=N/c1c(NC[C@H](O)[C@H](O)CCO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1
InChIKeyLFFDRPXUQKVYPE-ZGBHKRMMSA-N
XLogP-2.13
TPSA167.87 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione (CID 144935309) is 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione is CC(=O)/C=N/c1c(NC[C@H](O)[C@H](O)CCO)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is LFFDRPXUQKVYPE-ZGBHKRMMSA-N. The full InChI is InChI=1S/C12H18N4O6/c1-6(18)4-13-9-10(15-12(22)16-11(9)21)14-5-8(20)7(19)2-3-17/h4,7-8,17,19-20H,2-3,5H2,1H3,(H3,14,15,16,21,22)/b13-4+/t7-,8+/m1/s1.
What are the key properties of 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 314.30 g/mol, XLogP of -2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxopropylideneamino)-6-[[(2S,3R)-2,3,5-trihydroxypentyl]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 144935309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).