(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

C16H16N12O5 — CID 166594598

IUPAC(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
SMILES[H]/N=C1\N=C(N)/C(=N/C(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)nc2)C(=O)N1
InChIInChI=1S/C16H16N12O5/c17-11-10(13(30)24-15(18)23-11)22-16(33)20-6-1-2-7(19-5-6)12(29)21-8(14(31)32)3-4-9-25-27-28-26-9/h1-2,5,8H,3-4H2,(H,20,33)(H,21,29)(H,31,32)(H,25,26,27,28)(H4,17,18,23,24,30)/b22-10-/t8-/m0/s1
InChIKeyXYWBFCZYDYJDEG-CJTHAYPVSA-N
MW456.38 g/mol
LogP-2.19
Rot. Bonds7

About (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid

(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (PubChem CID 166594598) has the molecular formula C16H16N12O5 and a molecular weight of 456.38 g/mol. Its IUPAC name is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
PubChem CID166594598
Molecular FormulaC16H16N12O5
Molecular Weight456.38 g/mol
Exact Mass456.14
IUPAC Name(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
SMILES[H]/N=C1\N=C(N)/C(=N/C(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)nc2)C(=O)N1
InChIInChI=1S/C16H16N12O5/c17-11-10(13(30)24-15(18)23-11)22-16(33)20-6-1-2-7(19-5-6)12(29)21-8(14(31)32)3-4-9-25-27-28-26-9/h1-2,5,8H,3-4H2,(H,20,33)(H,21,29)(H,31,32)(H,25,26,27,28)(H4,17,18,23,24,30)/b22-10-/t8-/m0/s1
InChIKeyXYWBFCZYDYJDEG-CJTHAYPVSA-N
XLogP-2.19
TPSA266.54 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 5-2.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid
CID 166594611
(2S)-2-[[5-[[2-(4-amino-2-imino-6-oxo-5H-pyrimidin-5-yl)acetyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
CID 166594603
(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid
CID 166594599
(2S)-2-[[4-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]benzoyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid
CID 172639014
4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid
CID 146197186
(2S)-5-amino-2-[(5-bromopyridine-2-carbonyl)amino]-5-oxopentanoic acid
CID 62959310
(2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid
CID 137177095
2-[(5-fluoropyridine-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 104638117
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 94903176
5-amino-5-oxo-2-(2H-triazole-4-carbonylamino)pentanoic acid
CID 63283012
(2R)-2-[(5-bromopyridine-2-carbonyl)amino]pentanoic acid
CID 107562920
4-amino-4-oxo-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]butanoic acid
CID 114908307

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The IUPAC name of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid (CID 166594598) is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The canonical SMILES for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is [H]/N=C1\N=C(N)/C(=N/C(=O)Nc2ccc(C(=O)N[C@@H](CCc3nn[nH]n3)C(=O)O)nc2)C(=O)N1.
What is the InChIKey of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
The InChIKey is XYWBFCZYDYJDEG-CJTHAYPVSA-N. The full InChI is InChI=1S/C16H16N12O5/c17-11-10(13(30)24-15(18)23-11)22-16(33)20-6-1-2-7(19-5-6)12(29)21-8(14(31)32)3-4-9-25-27-28-26-9/h1-2,5,8H,3-4H2,(H,20,33)(H,21,29)(H,31,32)(H,25,26,27,28)(H4,17,18,23,24,30)/b22-10-/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid?
(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid has a molecular weight of 456.38 g/mol, XLogP of -2.19, 7 rotatable bonds, 7 hydrogen bond donors, and 10 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]pyridine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoic acid is sourced from PubChem (CID 166594598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).