2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium

C10H14IN4O5+ — CID 4636045

IUPAC2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium
SMILES[NH3+]CCN(CC(=O)O)C(=O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C10H13IN4O5/c11-6-3-15(10(20)13-9(6)19)4-7(16)14(2-1-12)5-8(17)18/h3H,1-2,4-5,12H2,(H,17,18)(H,13,19,20)/p+1
InChIKeyOQZZDVVRGNVUJR-UHFFFAOYSA-O
MW397.15 g/mol
LogP-2.70
Rot. Bonds6

About 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium

2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium (PubChem CID 4636045) has the molecular formula C10H14IN4O5+ and a molecular weight of 397.15 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium
PubChem CID4636045
Molecular FormulaC10H14IN4O5+
Molecular Weight397.15 g/mol
Exact Mass397.00
IUPAC Name2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium
SMILES[NH3+]CCN(CC(=O)O)C(=O)Cn1cc(I)c(=O)[nH]c1=O
InChIInChI=1S/C10H13IN4O5/c11-6-3-15(10(20)13-9(6)19)4-7(16)14(2-1-12)5-8(17)18/h3H,1-2,4-5,12H2,(H,17,18)(H,13,19,20)/p+1
InChIKeyOQZZDVVRGNVUJR-UHFFFAOYSA-O
XLogP-2.70
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 5-2.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)acetic acid
CID 510393
L-alanyl-2-(5-fluorouracil-1-yl)-D-glycine
CID 510392
2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)acetic acid
CID 16037827
(5-Iodo-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-acetic acid
CID 1361763
(S)-2-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamido)propanamido)acetic acid
CID 44413656
L-alanyl-2-(5-fluorouracil-1-yl)-L-glycine
CID 510391
2(R)-(5-fluorouracil-1-yl)acetylglycin
CID 13876023
2-[5-Fluoro-3-[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]ethyl]-2,6-dioxopyrimidin-1-yl]acetic acid
CID 24993796
2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
CID 54220275
2-[2-(Carbonofluoridoylamino)ethyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetic acid
CID 143914917
2-(Methylamino)-ethylglycine-carbonylmethylene-thymine
CID 3381447
2-Aminoethylglycine-carbonylmethylene-thymine
CID 3382776

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium?
The IUPAC name of 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium (CID 4636045) is 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium.
What is the SMILES notation for 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium?
The canonical SMILES for 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium is [NH3+]CCN(CC(=O)O)C(=O)Cn1cc(I)c(=O)[nH]c1=O.
What is the InChIKey of 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium?
The InChIKey is OQZZDVVRGNVUJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13IN4O5/c11-6-3-15(10(20)13-9(6)19)4-7(16)14(2-1-12)5-8(17)18/h3H,1-2,4-5,12H2,(H,17,18)(H,13,19,20)/p+1.
What are the key properties of 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium?
2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium has a molecular weight of 397.15 g/mol, XLogP of -2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(5-iodo-2,4-dioxopyrimidin-1-yl)acetyl]amino]ethylazanium is sourced from PubChem (CID 4636045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).