2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde

C11H16N4O7 — CID 123592191

IUPAC2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde
SMILESO=C/C=N/c1c(NCC(O)C(O)C(O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+
InChIKeyPUEQUELBQOQOOV-PCHRDZKRSA-N
MW316.27 g/mol
LogP-3.55
Rot. Bonds8

About 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde

2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde (PubChem CID 123592191) has the molecular formula C11H16N4O7 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde.

Molecular Properties

Compound Name2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde
PubChem CID123592191
Molecular FormulaC11H16N4O7
Molecular Weight316.27 g/mol
Exact Mass316.10
IUPAC Name2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde
SMILESO=C/C=N/c1c(NCC(O)C(O)C(O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+
InChIKeyPUEQUELBQOQOOV-PCHRDZKRSA-N
XLogP-3.55
TPSA188.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.27
LogP ≤ 5-3.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 86289573
5-(3-oxobutan-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 101239648
5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 101239647
5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride
CID 146026065
ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 144935313
[3-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]-2-hydroxybutyl] dihydrogen phosphate
CID 101239646
2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]amino]propanoic acid
CID 118156803
4-[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]butylphosphonic acid
CID 10596932
6-(2,3-dihydroxypropylamino)-5-methyl-1H-pyrimidine-2,4-dione
CID 45093400
[3-[5-[5-azaniumyl-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]pentyl]-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]azanium dichloride
CID 10770929
5-nitro-3-[4-[5-nitro-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]butyl]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 11981724
N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide
CID 163191007

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde?
The IUPAC name of 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde (CID 123592191) is 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde.
What is the SMILES notation for 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde?
The canonical SMILES for 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde is O=C/C=N/c1c(NCC(O)C(O)C(O)CO)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde?
The InChIKey is PUEQUELBQOQOOV-PCHRDZKRSA-N. The full InChI is InChI=1S/C11H16N4O7/c16-2-1-12-7-9(14-11(22)15-10(7)21)13-3-5(18)8(20)6(19)4-17/h1-2,5-6,8,17-20H,3-4H2,(H3,13,14,15,21,22)/b12-1+.
What are the key properties of 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde?
2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde has a molecular weight of 316.27 g/mol, XLogP of -3.55, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde is sourced from PubChem (CID 123592191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).