[2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate

C16H24N5O8P — CID 10072189

IUPAC[2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
SMILESCCC(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)CC
InChIInChI=1S/C16H24N5O8P/c1-3-12(22)26-9-28-30(24,29-10-27-13(23)4-2)11-25-6-5-21-8-20-14-15(17)18-7-19-16(14)21/h7-8H,3-6,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyCVPQBJFMJMSTNY-UHFFFAOYSA-N
MW445.37 g/mol
LogP1.43
Rot. Bonds13

About [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate

[2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate (PubChem CID 10072189) has the molecular formula C16H24N5O8P and a molecular weight of 445.37 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate.

Molecular Properties

Compound Name[2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
PubChem CID10072189
Molecular FormulaC16H24N5O8P
Molecular Weight445.37 g/mol
Exact Mass445.14
IUPAC Name[2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate
SMILESCCC(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)CC
InChIInChI=1S/C16H24N5O8P/c1-3-12(22)26-9-28-30(24,29-10-27-13(23)4-2)11-25-6-5-21-8-20-14-15(17)18-7-19-16(14)21/h7-8H,3-6,9-11H2,1-2H3,(H2,17,18,19)
InChIKeyCVPQBJFMJMSTNY-UHFFFAOYSA-N
XLogP1.43
TPSA166.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
The IUPAC name of [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate (CID 10072189) is [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate.
What is the SMILES notation for [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
The canonical SMILES for [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate is CCC(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)CC.
What is the InChIKey of [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
The InChIKey is CVPQBJFMJMSTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O8P/c1-3-12(22)26-9-28-30(24,29-10-27-13(23)4-2)11-25-6-5-21-8-20-14-15(17)18-7-19-16(14)21/h7-8H,3-6,9-11H2,1-2H3,(H2,17,18,19).
What are the key properties of [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate?
[2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate has a molecular weight of 445.37 g/mol, XLogP of 1.43, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-9-yl)ethoxymethyl-(propanoyloxymethoxy)phosphoryl]oxymethyl propanoate is sourced from PubChem (CID 10072189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).