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

C9H14N5O5P — CID 135542507

IUPAC2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid
SMILESNc1nc2c(ncn2CCOCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)1-2-19-3-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyKDWYBFCNTYIRFX-UHFFFAOYSA-N
MW303.22 g/mol
LogP-1.10
Rot. Bonds6

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

2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid (PubChem CID 135542507) has the molecular formula C9H14N5O5P and a molecular weight of 303.22 g/mol. Its IUPAC name is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid
PubChem CID135542507
Molecular FormulaC9H14N5O5P
Molecular Weight303.22 g/mol
Exact Mass303.07
IUPAC Name2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid
SMILESNc1nc2c(ncn2CCOCCP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)1-2-19-3-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15)
InChIKeyKDWYBFCNTYIRFX-UHFFFAOYSA-N
XLogP-1.10
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 5-1.10
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

P-((2-(2-Amino-1,6-dihydro-6-oxo-9H-purin-9-yl)ethoxy)methyl)phosphonic acid
CID 135409438
Acyclovir triphosphate
CID 135405018
Acyclovir monophosphate
CID 135422933
9-(5',5'-Difluoro-5'-phosphonopentyl)guanine
CID 135460987
Acyclovir diphosphate
CID 135434163
9-(1,3-dihydroxy-2-propoxymethyl)-GMP
CID 135434162
[1-[(2-amino-6-oxo-3H-purin-9-yl)methyl]cyclopropyl]oxymethylphosphonic acid
CID 135482174
{[(1S)-2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-1-(hydroxymethyl)ethoxy]methyl}phosphonic acid
CID 135542257
[{2-[(Guanine-9-Yl)methyl]propane-1,3-Diyl}bis(Oxymethylene)]bis(Phosphonic Acid)
CID 135566801
[3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid
CID 135567138
[6-(2-Amino-6-Oxo-1,6-Dihydro-9h-Purin-9-Yl)hexyl]phosphonic Acid
CID 135567186
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-cyanoethyl)amino]ethylphosphonic acid
CID 135567396

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid (CID 135542507) is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid is Nc1nc2c(ncn2CCOCCP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
The InChIKey is KDWYBFCNTYIRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O5P/c10-9-12-7-6(8(15)13-9)11-5-14(7)1-2-19-3-4-20(16,17)18/h5H,1-4H2,(H2,16,17,18)(H3,10,12,13,15).
What are the key properties of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid?
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid has a molecular weight of 303.22 g/mol, XLogP of -1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid is sourced from PubChem (CID 135542507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).