amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)

C60H103N7O70P7-7 — CID 161013565

IUPACamino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)
SMILESCNOP(=O)([O-])OC(COOC)(CC(=O)OC)CC(=O)OC.CNOP(=O)([O-])OC(COOC)(CC(=O)OC)CC(=O)OC.COC(=O)CC(CC(=O)O)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)O)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)OC.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)OC
InChIInChI=1S/2C10H20NO10P.2C9H16NO10P.C8H14NO10P.2C7H12NO10P/c2*1-11-21-22(14,15)20-10(7-19-18-4,5-8(12)16-2)6-9(13)17-3;2*1-16-6(11)4-9(8(13)18-3,5-7(12)17-2)19-21(14,15)20-10;1-16-5(10)3-8(7(12)13,4-6(11)17-2)18-20(14,15)19-9;2*1-16-5(11)3-7(6(12)13,2-4(9)10)17-19(14,15)18-8/h2*11H,5-7H2,1-4H3,(H,14,15);2*4-5,10H2,1-3H3,(H,14,15);3-4,9H2,1-2H3,(H,12,13)(H,14,15);2*2-3,8H2,1H3,(H,9,10)(H,12,13)(H,14,15)/p-7
InChIKeyTXKUVABINJJREN-UHFFFAOYSA-G
MW2259.28 g/mol
LogP-10.31
Rot. Bonds62

About amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)

amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate) (PubChem CID 161013565) has the molecular formula C60H103N7O70P7-7 and a molecular weight of 2259.28 g/mol. Its IUPAC name is amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate).

Molecular Properties

Compound Nameamino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)
PubChem CID161013565
Molecular FormulaC60H103N7O70P7-7
Molecular Weight2259.28 g/mol
Exact Mass2258.29
IUPAC Nameamino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)
SMILESCNOP(=O)([O-])OC(COOC)(CC(=O)OC)CC(=O)OC.CNOP(=O)([O-])OC(COOC)(CC(=O)OC)CC(=O)OC.COC(=O)CC(CC(=O)O)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)O)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)OC.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)OC
InChIInChI=1S/2C10H20NO10P.2C9H16NO10P.C8H14NO10P.2C7H12NO10P/c2*1-11-21-22(14,15)20-10(7-19-18-4,5-8(12)16-2)6-9(13)17-3;2*1-16-6(11)4-9(8(13)18-3,5-7(12)17-2)19-21(14,15)20-10;1-16-5(10)3-8(7(12)13,4-6(11)17-2)18-20(14,15)19-9;2*1-16-5(11)3-7(6(12)13,2-4(9)10)17-19(14,15)18-8/h2*11H,5-7H2,1-4H3,(H,14,15);2*4-5,10H2,1-3H3,(H,14,15);3-4,9H2,1-2H3,(H,12,13)(H,14,15);2*2-3,8H2,1H3,(H,9,10)(H,12,13)(H,14,15)/p-7
InChIKeyTXKUVABINJJREN-UHFFFAOYSA-G
XLogP-10.31
TPSA1155.91 Ų
H-Bond Donors12
H-Bond Acceptors72
Rotatable Bonds62
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002259.28
LogP ≤ 5-10.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1072

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate) with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)?
The IUPAC name of amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate) (CID 161013565) is amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate).
What is the SMILES notation for amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)?
The canonical SMILES for amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate) is CNOP(=O)([O-])OC(COOC)(CC(=O)OC)CC(=O)OC.CNOP(=O)([O-])OC(COOC)(CC(=O)OC)CC(=O)OC.COC(=O)CC(CC(=O)O)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)O)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)O.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)OC.COC(=O)CC(CC(=O)OC)(OP(=O)([O-])ON)C(=O)OC.
What is the InChIKey of amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)?
The InChIKey is TXKUVABINJJREN-UHFFFAOYSA-G. The full InChI is InChI=1S/2C10H20NO10P.2C9H16NO10P.C8H14NO10P.2C7H12NO10P/c2*1-11-21-22(14,15)20-10(7-19-18-4,5-8(12)16-2)6-9(13)17-3;2*1-16-6(11)4-9(8(13)18-3,5-7(12)17-2)19-21(14,15)20-10;1-16-5(10)3-8(7(12)13,4-6(11)17-2)18-20(14,15)19-9;2*1-16-5(11)3-7(6(12)13,2-4(9)10)17-19(14,15)18-8/h2*11H,5-7H2,1-4H3,(H,14,15);2*4-5,10H2,1-3H3,(H,14,15);3-4,9H2,1-2H3,(H,12,13)(H,14,15);2*2-3,8H2,1H3,(H,9,10)(H,12,13)(H,14,15)/p-7.
What are the key properties of amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate)?
amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate) has a molecular weight of 2259.28 g/mol, XLogP of -10.31, 62 rotatable bonds, 12 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for amino (3-carboxy-1,5-dimethoxy-1,5-dioxopentan-3-yl) phosphate;bis(amino (1,2-dicarboxy-4-methoxy-4-oxobutan-2-yl) phosphate);bis(amino (1,5-dimethoxy-3-methoxycarbonyl-1,5-dioxopentan-3-yl) phosphate);bis([1,5-dimethoxy-3-(methylperoxymethyl)-1,5-dioxopentan-3-yl] methylamino phosphate) is sourced from PubChem (CID 161013565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).