[2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate

C34H32N6O12P2 — CID 172828987

IUPAC[2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESNCC(C[n+]1ccc(CC(P(=O)([O-])O)P(=O)(O)O)cc1)n1cc(CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
InChIInChI=1S/C34H32N6O12P2/c35-15-22(18-39-9-7-19(8-10-39)11-31(53(46,47)48)54(49,50)51)40-17-21(37-38-40)16-36-33(43)20-1-4-25(28(12-20)34(44)45)32-26-5-2-23(41)13-29(26)52-30-14-24(42)3-6-27(30)32/h1-10,12-14,17,22,31H,11,15-16,18,35H2,(H6-,36,41,42,43,44,45,46,47,48,49,50,51)
InChIKeyVGKAFVPDUDWURH-UHFFFAOYSA-N
MW778.61 g/mol
LogP1.57
Rot. Bonds13

About [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate

[2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 172828987) has the molecular formula C34H32N6O12P2 and a molecular weight of 778.61 g/mol. Its IUPAC name is [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID172828987
Molecular FormulaC34H32N6O12P2
Molecular Weight778.61 g/mol
Exact Mass778.16
IUPAC Name[2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate
SMILESNCC(C[n+]1ccc(CC(P(=O)([O-])O)P(=O)(O)O)cc1)n1cc(CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1
InChIInChI=1S/C34H32N6O12P2/c35-15-22(18-39-9-7-19(8-10-39)11-31(53(46,47)48)54(49,50)51)40-17-21(37-38-40)16-36-33(43)20-1-4-25(28(12-20)34(44)45)32-26-5-2-23(41)13-29(26)52-30-14-24(42)3-6-27(30)32/h1-10,12-14,17,22,31H,11,15-16,18,35H2,(H6-,36,41,42,43,44,45,46,47,48,49,50,51)
InChIKeyVGKAFVPDUDWURH-UHFFFAOYSA-N
XLogP1.57
TPSA295.34 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.61
LogP ≤ 51.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate with MolForge

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Related Compounds

5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88571757
5-[2-(4-ethyltriazol-1-yl)ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88589301
[amino-[4-[10-[4-[2-[2-[2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethyl]phenoxy]decoxy]phenyl]methylidene]azanium
CID 155636496
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 144746725
5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89146336
4-[[2-hydroxy-3-[3-(2-hydroxy-2,2-diphosphonoethyl)pyridin-1-ium-1-yl]propyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 25134687
5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102160110
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
5-[[4,6-bis[4-[(2S)-6-amino-2-[4-(2-carboxyethyl)triazol-1-yl]hexanoyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 24797061
5-[2-[[3-[4-amino-3-(1,3-benzothiazol-5-yl)thieno[3,2-c]pyridin-7-yl]-5-fluorobenzoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 164946798

Frequently Asked Questions

What is the IUPAC name of [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate (CID 172828987) is [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate is NCC(C[n+]1ccc(CC(P(=O)([O-])O)P(=O)(O)O)cc1)n1cc(CNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)nn1.
What is the InChIKey of [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is VGKAFVPDUDWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N6O12P2/c35-15-22(18-39-9-7-19(8-10-39)11-31(53(46,47)48)54(49,50)51)40-17-21(37-38-40)16-36-33(43)20-1-4-25(28(12-20)34(44)45)32-26-5-2-23(41)13-29(26)52-30-14-24(42)3-6-27(30)32/h1-10,12-14,17,22,31H,11,15-16,18,35H2,(H6-,36,41,42,43,44,45,46,47,48,49,50,51).
What are the key properties of [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate?
[2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 778.61 g/mol, XLogP of 1.57, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[3-amino-2-[4-[[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]methyl]triazol-1-yl]propyl]pyridin-1-ium-4-yl]-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 172828987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).