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

C12H18N4O7 — CID 86289574

IUPAC5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1
InChIKeyLXKLTDXEFFOBPT-CEKOQDAHSA-N
MW330.30 g/mol
LogP-3.16
Rot. Bonds8

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

5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione (PubChem CID 86289574) has the molecular formula C12H18N4O7 and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
PubChem CID86289574
Molecular FormulaC12H18N4O7
Molecular Weight330.30 g/mol
Exact Mass330.12
IUPAC Name5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESCC(=O)/C=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1
InChIKeyLXKLTDXEFFOBPT-CEKOQDAHSA-N
XLogP-3.16
TPSA188.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.30
LogP ≤ 5-3.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione (CID 86289574) is 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione is CC(=O)/C=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is LXKLTDXEFFOBPT-CEKOQDAHSA-N. The full InChI is InChI=1S/C12H18N4O7/c1-5(18)2-13-8-10(15-12(23)16-11(8)22)14-3-6(19)9(21)7(20)4-17/h2,6-7,9,17,19-21H,3-4H2,1H3,(H3,14,15,16,22,23)/b13-2+/t6-,7+,9-/m0/s1.
What are the key properties of 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 330.30 g/mol, XLogP of -3.16, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxopropylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 86289574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).