[2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid

C8H13N5O6P+ — CID 123198290

IUPAC[2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid
SMILESNc1nc(OCC(O)OCP(=O)(O)O)nc2[nH+]c[nH]c12
InChIInChI=1S/C8H12N5O6P/c9-6-5-7(11-2-10-5)13-8(12-6)18-1-4(14)19-3-20(15,16)17/h2,4,14H,1,3H2,(H2,15,16,17)(H3,9,10,11,12,13)/p+1
InChIKeyVHNRQWTWMBPQJH-UHFFFAOYSA-O
MW306.20 g/mol
LogP-1.80
Rot. Bonds6

About [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid

[2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid (PubChem CID 123198290) has the molecular formula C8H13N5O6P+ and a molecular weight of 306.20 g/mol. Its IUPAC name is [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid.

Molecular Properties

Compound Name[2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid
PubChem CID123198290
Molecular FormulaC8H13N5O6P+
Molecular Weight306.20 g/mol
Exact Mass306.06
IUPAC Name[2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid
SMILESNc1nc(OCC(O)OCP(=O)(O)O)nc2[nH+]c[nH]c12
InChIInChI=1S/C8H12N5O6P/c9-6-5-7(11-2-10-5)13-8(12-6)18-1-4(14)19-3-20(15,16)17/h2,4,14H,1,3H2,(H2,15,16,17)(H3,9,10,11,12,13)/p+1
InChIKeyVHNRQWTWMBPQJH-UHFFFAOYSA-O
XLogP-1.80
TPSA177.95 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-(2-(Phosphonomethoxy)ethoxy)adenine
CID 473139
Ethanol, 2-(6-amino-9H-purin-9-yl)methoxy-
CID 488933
7-((2-Hydroxyethoxy)methyl)adenine
CID 488934
Adenine phosphate
CID 198277
2-[2-(9H-purin-6-ylamino)ethoxy]ethanol
CID 2155050
Disodium;2-[1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164613694
Disodium;2-[1-(6-aminopurin-9-yl)-2-(phosphonatomethoxy)ethoxy]ethanol
CID 164616417
disodium;2-[(1R)-1-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propoxy]ethanol
CID 164624215
2,6-Diamino-9-(2-hydroxyethoxymethyl)purine
CID 94588
2-[(6-aminopurin-9-yl)methoxy]ethylphosphonic Acid
CID 10778625
2-[(6-Aminopurin-9-yl)methoxy]ethyl dihydrogen phosphate
CID 501025
3-[(2,6-Diaminopurin-9-yl)methoxy]propylphosphonic acid
CID 15959379

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid?
The IUPAC name of [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid (CID 123198290) is [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid.
What is the SMILES notation for [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid?
The canonical SMILES for [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid is Nc1nc(OCC(O)OCP(=O)(O)O)nc2[nH+]c[nH]c12.
What is the InChIKey of [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid?
The InChIKey is VHNRQWTWMBPQJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12N5O6P/c9-6-5-7(11-2-10-5)13-8(12-6)18-1-4(14)19-3-20(15,16)17/h2,4,14H,1,3H2,(H2,15,16,17)(H3,9,10,11,12,13)/p+1.
What are the key properties of [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid?
[2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid has a molecular weight of 306.20 g/mol, XLogP of -1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid is sourced from PubChem (CID 123198290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).