(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite

C37H47F2N9O12P2 — CID 162752177

IUPAC(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite
SMILESCNc1cc(CCCc2cc(/C=C/C=C(\N)n3ccnc3)c(C(=O)OCOP(O)O)cc2F)c(F)cc1C=O.COCOP(O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.NC=O
InChIInChI=1S/C26H27F2N4O6P.C8H10N4O.C2H7O4P.CH3NO/c1-30-24-12-19(22(27)11-20(24)14-33)6-2-5-18-10-17(4-3-7-25(29)32-9-8-31-15-32)21(13-23(18)28)26(34)37-16-38-39(35)36;9-7(5-13)1-2-8(10)12-4-3-11-6-12;1-5-2-6-7(3)4;2-1-3/h3-4,7-15,30,35-36H,2,5-6,16,29H2,1H3;1-6H,9-10H2;3-4H,2H2,1H3;1H,(H2,2,3)/b4-3+,25-7+;7-1-,8-2+;;
InChIKeyLPHZRJVATQTLOE-RQLHRKSNSA-N
MW909.78 g/mol
LogP2.61
Rot. Bonds19

About (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite

(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite (PubChem CID 162752177) has the molecular formula C37H47F2N9O12P2 and a molecular weight of 909.78 g/mol. Its IUPAC name is (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite.

Molecular Properties

Compound Name(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite
PubChem CID162752177
Molecular FormulaC37H47F2N9O12P2
Molecular Weight909.78 g/mol
Exact Mass909.28
IUPAC Name(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite
SMILESCNc1cc(CCCc2cc(/C=C/C=C(\N)n3ccnc3)c(C(=O)OCOP(O)O)cc2F)c(F)cc1C=O.COCOP(O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.NC=O
InChIInChI=1S/C26H27F2N4O6P.C8H10N4O.C2H7O4P.CH3NO/c1-30-24-12-19(22(27)11-20(24)14-33)6-2-5-18-10-17(4-3-7-25(29)32-9-8-31-15-32)21(13-23(18)28)26(34)37-16-38-39(35)36;9-7(5-13)1-2-8(10)12-4-3-11-6-12;1-5-2-6-7(3)4;2-1-3/h3-4,7-15,30,35-36H,2,5-6,16,29H2,1H3;1-6H,9-10H2;3-4H,2H2,1H3;1H,(H2,2,3)/b4-3+,25-7+;7-1-,8-2+;;
InChIKeyLPHZRJVATQTLOE-RQLHRKSNSA-N
XLogP2.61
TPSA337.87 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.78
LogP ≤ 52.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite with MolForge

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Related Compounds

acetic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);4-fluoro-5-[3-[2-fluoro-4-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid
CID 162752055
5-chloro-4-[3-[2-chloro-4-formyl-5-(methylamino)phenyl]propyl]-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal);ethane;methanol
CID 162752353
4-[2-[[4-carboxy-2-fluoro-5-(methylamino)phenyl]methyl]prop-2-enyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
CID 162752067
4-[2-[4-carboxy-2-cyano-5-(methylamino)phenoxy]ethyl]-5-fluoro-2-(methylamino)benzoic acid;bis((2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal)
CID 162752186
4-[2-[4-carboxy-2-fluoro-5-(methylamino)phenyl]ethoxy]-3,5-difluoro-2-(6-imidazol-1-ylpyridazin-3-yl)benzoic acid;(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;formamide
CID 162752239
2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-4-[4-[4-carboxy-2-fluoro-5-(methylamino)phenoxy]butan-2-yloxy]-5-fluorobenzoic acid
CID 162752423
tert-butyl N-[(Z,2Z)-4-amino-2-[amino(imidazol-1-yl)methylidene]-5-oxopent-3-enyl]carbamate;methyl 4,5-difluoro-2-(methylamino)benzoate
CID 156642632
5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-(3-phosphonooxypropanoyloxymethoxycarbonyl)phenyl]propyl]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 170379287
4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
ethyl 5-fluoro-2-formyl-4-methylbenzoate
CID 164891826
5-[3-[6-carboxy-5-(methylamino)-3-pyridinyl]propyl]-3-(methylamino)pyridine-2-carboxylic acid;bis(6-imidazol-1-ylpyridazine-3-carbaldehyde)
CID 162752172

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite?
The IUPAC name of (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite (CID 162752177) is (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite.
What is the SMILES notation for (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite?
The canonical SMILES for (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite is CNc1cc(CCCc2cc(/C=C/C=C(\N)n3ccnc3)c(C(=O)OCOP(O)O)cc2F)c(F)cc1C=O.COCOP(O)O.N/C(C=O)=C\C=C(/N)n1ccnc1.NC=O.
What is the InChIKey of (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite?
The InChIKey is LPHZRJVATQTLOE-RQLHRKSNSA-N. The full InChI is InChI=1S/C26H27F2N4O6P.C8H10N4O.C2H7O4P.CH3NO/c1-30-24-12-19(22(27)11-20(24)14-33)6-2-5-18-10-17(4-3-7-25(29)32-9-8-31-15-32)21(13-23(18)28)26(34)37-16-38-39(35)36;9-7(5-13)1-2-8(10)12-4-3-11-6-12;1-5-2-6-7(3)4;2-1-3/h3-4,7-15,30,35-36H,2,5-6,16,29H2,1H3;1-6H,9-10H2;3-4H,2H2,1H3;1H,(H2,2,3)/b4-3+,25-7+;7-1-,8-2+;;.
What are the key properties of (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite?
(2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite has a molecular weight of 909.78 g/mol, XLogP of 2.61, 19 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2,5-diamino-5-imidazol-1-ylpenta-2,4-dienal;dihydroxyphosphanyloxymethyl 2-[(1E,3E)-4-amino-4-imidazol-1-ylbuta-1,3-dienyl]-5-fluoro-4-[3-[2-fluoro-4-formyl-5-(methylamino)phenyl]propyl]benzoate;formamide;methoxymethyl dihydrogen phosphite is sourced from PubChem (CID 162752177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).