2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal

C9H13N3O5 — CID 170585290

IUPAC2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal
SMILESNc1ccn(C(CO)OC(C=O)CO)c(=O)n1
InChIInChI=1S/C9H13N3O5/c10-7-1-2-12(9(16)11-7)8(5-15)17-6(3-13)4-14/h1-3,6,8,14-15H,4-5H2,(H2,10,11,16)
InChIKeyXEEXQVHZSALCSP-UHFFFAOYSA-N
MW243.22 g/mol
LogP-2.11
Rot. Bonds6

About 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal

2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal (PubChem CID 170585290) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal.

Molecular Properties

Compound Name2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal
PubChem CID170585290
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal
SMILESNc1ccn(C(CO)OC(C=O)CO)c(=O)n1
InChIInChI=1S/C9H13N3O5/c10-7-1-2-12(9(16)11-7)8(5-15)17-6(3-13)4-14/h1-3,6,8,14-15H,4-5H2,(H2,10,11,16)
InChIKeyXEEXQVHZSALCSP-UHFFFAOYSA-N
XLogP-2.11
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-2.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxyethyl]pyrimidin-2-one
CID 71218250
4-amino-1-[1-[(2R)-1,3-dihydroxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 70991882
CID 144985274
CID 144985274
4-amino-1-[1-[(2S)-4-hydroxy-1,3-dimethoxybutan-2-yl]oxyethyl]pyrimidin-2-one
CID 173465411
4-amino-1-(1-methoxy-2-methylsulfanylethyl)pyrimidin-2-one
CID 91162664
4-amino-1-[(Z,1R,5R)-5-hydroxy-1-methoxyhex-3-enyl]pyrimidin-2-one
CID 71171636
4-amino-1-[(1R,2R,3S)-1,4-dihydroxy-3-methoxy-2-methylbutyl]pyrimidin-2-one
CID 129301976
4-amino-1-(5-hydroxy-4-methoxypentan-2-yl)pyrimidin-2-one
CID 134425665
4-amino-1-[(1R,2R,3R)-2,4-dihydroxy-1,3-dimethoxybutyl]pyrimidin-2-one
CID 129301961
1-(4-amino-2-oxopyrimidin-1-yl)propoxymethylphosphonic acid
CID 90410031
4-amino-1-[1-[(3R,4R)-4,5-dihydroxyhexan-3-yl]oxyethyl]pyrimidin-2-one
CID 71212015
[2-[1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]-1,4-dihydroxypentan-3-yl] 2-amino-3-methylbutanoate
CID 70998723

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal?
The IUPAC name of 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal (CID 170585290) is 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal.
What is the SMILES notation for 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal?
The canonical SMILES for 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal is Nc1ccn(C(CO)OC(C=O)CO)c(=O)n1.
What is the InChIKey of 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal?
The InChIKey is XEEXQVHZSALCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5/c10-7-1-2-12(9(16)11-7)8(5-15)17-6(3-13)4-14/h1-3,6,8,14-15H,4-5H2,(H2,10,11,16).
What are the key properties of 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal?
2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal has a molecular weight of 243.22 g/mol, XLogP of -2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-2-oxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropanal is sourced from PubChem (CID 170585290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).