2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate

C35H50N10O14P2 — CID 162203143

IUPAC2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)P(C)(C)=O.Nc1ncnc2c1ncn2C/C=C\COC(C(=O)O)P(=O)(O)O
InChIInChI=1S/C24H36N5O8P.C11H14N5O6P/c1-23(2,3)36-21(31)29(22(32)37-24(4,5)6)18-16-17(25-14-26-18)28(15-27-16)12-10-11-13-35-20(19(30)34-7)38(8,9)33;12-8-7-9(14-5-13-8)16(6-15-7)3-1-2-4-22-11(10(17)18)23(19,20)21/h10-11,14-15,20H,12-13H2,1-9H3;1-2,5-6,11H,3-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/b11-10-;2-1-
InChIKeyZRVQLANUOWKYAL-MIOVVAOUSA-N
MW896.79 g/mol
LogP3.77
Rot. Bonds15

About 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate

2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate (PubChem CID 162203143) has the molecular formula C35H50N10O14P2 and a molecular weight of 896.79 g/mol. Its IUPAC name is 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate.

Molecular Properties

Compound Name2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
PubChem CID162203143
Molecular FormulaC35H50N10O14P2
Molecular Weight896.79 g/mol
Exact Mass896.30
IUPAC Name2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)P(C)(C)=O.Nc1ncnc2c1ncn2C/C=C\COC(C(=O)O)P(=O)(O)O
InChIInChI=1S/C24H36N5O8P.C11H14N5O6P/c1-23(2,3)36-21(31)29(22(32)37-24(4,5)6)18-16-17(25-14-26-18)28(15-27-16)12-10-11-13-35-20(19(30)34-7)38(8,9)33;12-8-7-9(14-5-13-8)16(6-15-7)3-1-2-4-22-11(10(17)18)23(19,20)21/h10-11,14-15,20H,12-13H2,1-9H3;1-2,5-6,11H,3-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/b11-10-;2-1-
InChIKeyZRVQLANUOWKYAL-MIOVVAOUSA-N
XLogP3.77
TPSA325.72 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.79
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate with MolForge

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Related Compounds

methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
CID 130288074
[(E)-5-(6-aminopurin-9-yl)pent-3-enyl]phosphonic acid
CID 15986887
(E)-5-(6-aminopurin-9-yl)pent-3-en-2-one
CID 71531295
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
2-[[2-(6-aminopurin-9-yl)acetyl]-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid
CID 21106019
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
9-(4-aminobut-2-enyl)purin-6-amine
CID 73233001
[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513
methyl 4-(6-aminopurin-9-yl)-2,3-dihydroxybutanoate
CID 585243
9-[(E)-4-chlorobut-2-enyl]purin-6-amine
CID 14408818
methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate
CID 144963159

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?
The IUPAC name of 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate (CID 162203143) is 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate.
What is the SMILES notation for 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?
The canonical SMILES for 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate is COC(=O)C(OC/C=C\Cn1cnc2c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc21)P(C)(C)=O.Nc1ncnc2c1ncn2C/C=C\COC(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?
The InChIKey is ZRVQLANUOWKYAL-MIOVVAOUSA-N. The full InChI is InChI=1S/C24H36N5O8P.C11H14N5O6P/c1-23(2,3)36-21(31)29(22(32)37-24(4,5)6)18-16-17(25-14-26-18)28(15-27-16)12-10-11-13-35-20(19(30)34-7)38(8,9)33;12-8-7-9(14-5-13-8)16(6-15-7)3-1-2-4-22-11(10(17)18)23(19,20)21/h10-11,14-15,20H,12-13H2,1-9H3;1-2,5-6,11H,3-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/b11-10-;2-1-.
What are the key properties of 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate?
2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate has a molecular weight of 896.79 g/mol, XLogP of 3.77, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate is sourced from PubChem (CID 162203143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).