disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate

C21H21N4Na2O7P — CID 10256041

IUPACdisodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)([O-])[O-])c1=O.[Na+].[Na+]
InChIInChI=1S/C21H23N4O7P.2Na/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3;;/h1,5,7-10,14H,6,11-13H2,2-3H3,(H2,28,29,30);;/q;2*+1/p-2/b10-9+;;
InChIKeyZYVZWCILYQDHNU-TTWKNDKESA-L
MW518.37 g/mol
LogP-6.05
Rot. Bonds9

About disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate

disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate (PubChem CID 10256041) has the molecular formula C21H21N4Na2O7P and a molecular weight of 518.37 g/mol. Its IUPAC name is disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate.

Molecular Properties

Compound Namedisodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate
PubChem CID10256041
Molecular FormulaC21H21N4Na2O7P
Molecular Weight518.37 g/mol
Exact Mass518.09
IUPAC Namedisodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate
SMILESC#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)([O-])[O-])c1=O.[Na+].[Na+]
InChIInChI=1S/C21H23N4O7P.2Na/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3;;/h1,5,7-10,14H,6,11-13H2,2-3H3,(H2,28,29,30);;/q;2*+1/p-2/b10-9+;;
InChIKeyZYVZWCILYQDHNU-TTWKNDKESA-L
XLogP-6.05
TPSA143.47 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 5-6.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate?
The IUPAC name of disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate (CID 10256041) is disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate.
What is the SMILES notation for disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate?
The canonical SMILES for disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate is C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCCOP(=O)([O-])[O-])c1=O.[Na+].[Na+].
What is the InChIKey of disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate?
The InChIKey is ZYVZWCILYQDHNU-TTWKNDKESA-L. The full InChI is InChI=1S/C21H23N4O7P.2Na/c1-4-11-25-20(26)18-19(24(21(25)27)12-6-13-32-33(28,29)30)22-17(23(18)2)10-9-15-7-5-8-16(14-15)31-3;;/h1,5,7-10,14H,6,11-13H2,2-3H3,(H2,28,29,30);;/q;2*+1/p-2/b10-9+;;.
What are the key properties of disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate?
disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate has a molecular weight of 518.37 g/mol, XLogP of -6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[8-[(E)-2-(3-methoxyphenyl)ethenyl]-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]propyl phosphate is sourced from PubChem (CID 10256041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).