2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid

C12H21N5O7P2 — CID 136997449

IUPAC2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
SMILESCc1nc2c(ncn2CCN(CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H21N5O7P2/c1-9-14-11-10(12(18)15-9)13-8-17(11)3-2-16(4-6-25(19,20)21)5-7-26(22,23)24/h8H,2-7H2,1H3,(H,14,15,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyVYEYOGPBRUKZAX-UHFFFAOYSA-N
MW409.28 g/mol
LogP-0.91
Rot. Bonds9

About 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid

2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid (PubChem CID 136997449) has the molecular formula C12H21N5O7P2 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
PubChem CID136997449
Molecular FormulaC12H21N5O7P2
Molecular Weight409.28 g/mol
Exact Mass409.09
IUPAC Name2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
SMILESCc1nc2c(ncn2CCN(CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C12H21N5O7P2/c1-9-14-11-10(12(18)15-9)13-8-17(11)3-2-16(4-6-25(19,20)21)5-7-26(22,23)24/h8H,2-7H2,1H3,(H,14,15,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyVYEYOGPBRUKZAX-UHFFFAOYSA-N
XLogP-0.91
TPSA181.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid?
The IUPAC name of 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid (CID 136997449) is 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid?
The canonical SMILES for 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid is Cc1nc2c(ncn2CCN(CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid?
The InChIKey is VYEYOGPBRUKZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O7P2/c1-9-14-11-10(12(18)15-9)13-8-17(11)3-2-16(4-6-25(19,20)21)5-7-26(22,23)24/h8H,2-7H2,1H3,(H,14,15,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid?
2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid has a molecular weight of 409.28 g/mol, XLogP of -0.91, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid is sourced from PubChem (CID 136997449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).