2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid

C15H18N5O5P — CID 135678242

IUPAC2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(COCCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)7-10-2-1-3-11(6-10)8-25-4-5-26(22,23)24/h1-3,6,9H,4-5,7-8H2,(H2,22,23,24)(H3,16,18,19,21)
InChIKeyPYKIAEBUIBMDDT-UHFFFAOYSA-N
MW379.31 g/mol
LogP0.44
Rot. Bonds7

About 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid

2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid (PubChem CID 135678242) has the molecular formula C15H18N5O5P and a molecular weight of 379.31 g/mol. Its IUPAC name is 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid
PubChem CID135678242
Molecular FormulaC15H18N5O5P
Molecular Weight379.31 g/mol
Exact Mass379.10
IUPAC Name2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid
SMILESNc1nc2c(ncn2Cc2cccc(COCCP(=O)(O)O)c2)c(=O)[nH]1
InChIInChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)7-10-2-1-3-11(6-10)8-25-4-5-26(22,23)24/h1-3,6,9H,4-5,7-8H2,(H2,22,23,24)(H3,16,18,19,21)
InChIKeyPYKIAEBUIBMDDT-UHFFFAOYSA-N
XLogP0.44
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ode-bn-pmeg
CID 135565845
Mdl 74428
CID 135494321
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzylsulfanylmethyl]-phosphonic acid
CID 135494363
[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxymethyl]-phosphonic acid
CID 135678238
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135678240
{3-[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-allyl}-phosphonic acid
CID 135678244
{3-[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-propyl}-phosphonic acid
CID 135678246
[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-benzyloxymethyl]-phosphonic acid
CID 135778774
[3-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxymethyl]-phosphonic acid
CID 135778776
{2-[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-ethyl}-phosphonic acid
CID 135974130
{3-[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenoxy]-propyl}-phosphonic acid
CID 135467788
{3-[2-(2-Amino-6-oxo-1,6-dihydro-purin-9-ylmethyl)-phenyl]-propyl}-phosphonic acid
CID 136054570

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid?
The IUPAC name of 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid (CID 135678242) is 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid?
The canonical SMILES for 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid is Nc1nc2c(ncn2Cc2cccc(COCCP(=O)(O)O)c2)c(=O)[nH]1.
What is the InChIKey of 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid?
The InChIKey is PYKIAEBUIBMDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N5O5P/c16-15-18-13-12(14(21)19-15)17-9-20(13)7-10-2-1-3-11(6-10)8-25-4-5-26(22,23)24/h1-3,6,9H,4-5,7-8H2,(H2,22,23,24)(H3,16,18,19,21).
What are the key properties of 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid?
2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid has a molecular weight of 379.31 g/mol, XLogP of 0.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]methoxy]ethylphosphonic acid is sourced from PubChem (CID 135678242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).