(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid

C16H17FN8O5 — CID 166594625

IUPAC(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C1\N=C(N)/C(=N/C(=O)Nc2cnc(C(=O)N[C@H](C(=O)O)C(C)C)c(F)c2)C(=O)N1
InChIInChI=1S/C16H17FN8O5/c1-5(2)8(14(28)29)22-12(26)9-7(17)3-6(4-20-9)21-16(30)23-10-11(18)24-15(19)25-13(10)27/h3-5,8H,1-2H3,(H,21,30)(H,22,26)(H,28,29)(H4,18,19,24,25,27)/b23-10-/t8-/m0/s1
InChIKeyIHSYICHRGWYVHF-PUWXUSLHSA-N
MW420.36 g/mol
LogP-0.55
Rot. Bonds5

About (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 166594625) has the molecular formula C16H17FN8O5 and a molecular weight of 420.36 g/mol. Its IUPAC name is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID166594625
Molecular FormulaC16H17FN8O5
Molecular Weight420.36 g/mol
Exact Mass420.13
IUPAC Name(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C1\N=C(N)/C(=N/C(=O)Nc2cnc(C(=O)N[C@H](C(=O)O)C(C)C)c(F)c2)C(=O)N1
InChIInChI=1S/C16H17FN8O5/c1-5(2)8(14(28)29)22-12(26)9-7(17)3-6(4-20-9)21-16(30)23-10-11(18)24-15(19)25-13(10)27/h3-5,8H,1-2H3,(H,21,30)(H,22,26)(H,28,29)(H4,18,19,24,25,27)/b23-10-/t8-/m0/s1
InChIKeyIHSYICHRGWYVHF-PUWXUSLHSA-N
XLogP-0.55
TPSA212.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid (CID 166594625) is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid is [H]/N=C1\N=C(N)/C(=N/C(=O)Nc2cnc(C(=O)N[C@H](C(=O)O)C(C)C)c(F)c2)C(=O)N1.
What is the InChIKey of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is IHSYICHRGWYVHF-PUWXUSLHSA-N. The full InChI is InChI=1S/C16H17FN8O5/c1-5(2)8(14(28)29)22-12(26)9-7(17)3-6(4-20-9)21-16(30)23-10-11(18)24-15(19)25-13(10)27/h3-5,8H,1-2H3,(H,21,30)(H,22,26)(H,28,29)(H4,18,19,24,25,27)/b23-10-/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 420.36 g/mol, XLogP of -0.55, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-fluoropyridine-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 166594625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).