3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C9H11IN4O3 — CID 136689865

IUPAC3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H11IN4O3/c10-5-6(12-4-13-7(5)15)14-2-1-9(11,3-14)8(16)17/h4H,1-3,11H2,(H,16,17)(H,12,13,15)
InChIKeyKDKRBBSVCRMQTP-UHFFFAOYSA-N
MW350.12 g/mol
LogP-0.63
Rot. Bonds2

About 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid

3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 136689865) has the molecular formula C9H11IN4O3 and a molecular weight of 350.12 g/mol. Its IUPAC name is 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID136689865
Molecular FormulaC9H11IN4O3
Molecular Weight350.12 g/mol
Exact Mass349.99
IUPAC Name3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESNC1(C(=O)O)CCN(c2nc[nH]c(=O)c2I)C1
InChIInChI=1S/C9H11IN4O3/c10-5-6(12-4-13-7(5)15)14-2-1-9(11,3-14)8(16)17/h4H,1-3,11H2,(H,16,17)(H,12,13,15)
InChIKeyKDKRBBSVCRMQTP-UHFFFAOYSA-N
XLogP-0.63
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.12
LogP ≤ 5-0.63
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

(3S,4S)-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136689836
3-amino-1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689857
3-amino-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689861
3-amino-1-(5-chloro-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689862
3-amino-1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136689863
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136958827
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 136958877
1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136958915

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 136689865) is 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is NC1(C(=O)O)CCN(c2nc[nH]c(=O)c2I)C1.
What is the InChIKey of 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is KDKRBBSVCRMQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O3/c10-5-6(12-4-13-7(5)15)14-2-1-9(11,3-14)8(16)17/h4H,1-3,11H2,(H,16,17)(H,12,13,15).
What are the key properties of 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.12 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136689865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).