3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid

C11H16N4O5P2 — CID 121279142

IUPAC3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ncc(C(=O)NC(P)P)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O5P2/c1-4(10(19)20)2-13-9(18)6-12-3-5(7(16)14-6)8(17)15-11(21)22/h3-4,11H,2,21-22H2,1H3,(H,13,18)(H,15,17)(H,19,20)(H,12,14,16)
InChIKeyBBDLUOVTTQGBER-UHFFFAOYSA-N
MW346.22 g/mol
LogP-1.02
Rot. Bonds6

About 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid

3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 121279142) has the molecular formula C11H16N4O5P2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID121279142
Molecular FormulaC11H16N4O5P2
Molecular Weight346.22 g/mol
Exact Mass346.06
IUPAC Name3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)c1ncc(C(=O)NC(P)P)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C11H16N4O5P2/c1-4(10(19)20)2-13-9(18)6-12-3-5(7(16)14-6)8(17)15-11(21)22/h3-4,11H,2,21-22H2,1H3,(H,13,18)(H,15,17)(H,19,20)(H,12,14,16)
InChIKeyBBDLUOVTTQGBER-UHFFFAOYSA-N
XLogP-1.02
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid (CID 121279142) is 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid is CC(CNC(=O)c1ncc(C(=O)NC(P)P)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is BBDLUOVTTQGBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5P2/c1-4(10(19)20)2-13-9(18)6-12-3-5(7(16)14-6)8(17)15-11(21)22/h3-4,11H,2,21-22H2,1H3,(H,13,18)(H,15,17)(H,19,20)(H,12,14,16).
What are the key properties of 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid?
3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 346.22 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 121279142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).