[(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum

C12H22N3O8PPt-2 — CID 16684740

IUPAC[(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O.[NH-][C@@H]1CCCC[C@@H]1[NH-].[Pt]
InChIInChI=1S/C6H12N2.C6H10NO8P.Pt/c7-5-3-1-2-4-6(5)8;8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10;/h5-8H,1-4H2;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);/q-2;;/t5-,6+;3-;/m.0./s1
InChIKeyKVVLNFYTVVSMBQ-MMOYPVPYSA-N
MW562.37 g/mol
LogP0.61
Rot. Bonds6

About [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum

[(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum (PubChem CID 16684740) has the molecular formula C12H22N3O8PPt-2 and a molecular weight of 562.37 g/mol. Its IUPAC name is [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum.

Molecular Properties

Compound Name[(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum
PubChem CID16684740
Molecular FormulaC12H22N3O8PPt-2
Molecular Weight562.37 g/mol
Exact Mass562.08
IUPAC Name[(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum
SMILESO=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O.[NH-][C@@H]1CCCC[C@@H]1[NH-].[Pt]
InChIInChI=1S/C6H12N2.C6H10NO8P.Pt/c7-5-3-1-2-4-6(5)8;8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10;/h5-8H,1-4H2;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);/q-2;;/t5-,6+;3-;/m.0./s1
InChIKeyKVVLNFYTVVSMBQ-MMOYPVPYSA-N
XLogP0.61
TPSA208.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.37
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum?
The IUPAC name of [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum (CID 16684740) is [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum.
What is the SMILES notation for [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum?
The canonical SMILES for [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum is O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O.[NH-][C@@H]1CCCC[C@@H]1[NH-].[Pt].
What is the InChIKey of [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum?
The InChIKey is KVVLNFYTVVSMBQ-MMOYPVPYSA-N. The full InChI is InChI=1S/C6H12N2.C6H10NO8P.Pt/c7-5-3-1-2-4-6(5)8;8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10;/h5-8H,1-4H2;3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15);/q-2;;/t5-,6+;3-;/m.0./s1.
What are the key properties of [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum?
[(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum has a molecular weight of 562.37 g/mol, XLogP of 0.61, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-azanidylcyclohexyl]azanide;(2S)-2-[(2-phosphonoacetyl)amino]butanedioic acid;platinum is sourced from PubChem (CID 16684740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).