sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate

C14H21N5NaO6P — CID 73348888

IUPACsodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate
SMILESCC(C)(C)C(=O)OCOP(=O)([O-])COCCn1cnc2c(N)ncnc21.[Na+]
InChIInChI=1S/C14H22N5O6P.Na/c1-14(2,3)13(20)24-8-25-26(21,22)9-23-5-4-19-7-18-10-11(15)16-6-17-12(10)19;/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17);/q;+1/p-1
InChIKeyRILKIULHQLHOOP-UHFFFAOYSA-M
MW409.32 g/mol
LogP-2.50
Rot. Bonds8

About sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate

sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate (PubChem CID 73348888) has the molecular formula C14H21N5NaO6P and a molecular weight of 409.32 g/mol. Its IUPAC name is sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate.

Molecular Properties

Compound Namesodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate
PubChem CID73348888
Molecular FormulaC14H21N5NaO6P
Molecular Weight409.32 g/mol
Exact Mass409.11
IUPAC Namesodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate
SMILESCC(C)(C)C(=O)OCOP(=O)([O-])COCCn1cnc2c(N)ncnc21.[Na+]
InChIInChI=1S/C14H22N5O6P.Na/c1-14(2,3)13(20)24-8-25-26(21,22)9-23-5-4-19-7-18-10-11(15)16-6-17-12(10)19;/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17);/q;+1/p-1
InChIKeyRILKIULHQLHOOP-UHFFFAOYSA-M
XLogP-2.50
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate?
The IUPAC name of sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate (CID 73348888) is sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate.
What is the SMILES notation for sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate?
The canonical SMILES for sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate is CC(C)(C)C(=O)OCOP(=O)([O-])COCCn1cnc2c(N)ncnc21.[Na+].
What is the InChIKey of sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate?
The InChIKey is RILKIULHQLHOOP-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N5O6P.Na/c1-14(2,3)13(20)24-8-25-26(21,22)9-23-5-4-19-7-18-10-11(15)16-6-17-12(10)19;/h6-7H,4-5,8-9H2,1-3H3,(H,21,22)(H2,15,16,17);/q;+1/p-1.
What are the key properties of sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate?
sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate has a molecular weight of 409.32 g/mol, XLogP of -2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphinate is sourced from PubChem (CID 73348888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).