[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium

C12H23N7O4P+ — CID 512308

IUPAC[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C12H22N7O4P/c1-19(2,3)5-8(23-7-24(20,21)22)4-18-6-15-9-10(13)16-12(14)17-11(9)18/h6,8H,4-5,7H2,1-3H3,(H5-,13,14,16,17,20,21,22)/p+1
InChIKeyRZYZIWWFICZRPO-UHFFFAOYSA-O
MW360.34 g/mol
LogP-0.78
Rot. Bonds7

About [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium

[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium (PubChem CID 512308) has the molecular formula C12H23N7O4P+ and a molecular weight of 360.34 g/mol. Its IUPAC name is [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
PubChem CID512308
Molecular FormulaC12H23N7O4P+
Molecular Weight360.34 g/mol
Exact Mass360.15
IUPAC Name[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C12H22N7O4P/c1-19(2,3)5-8(23-7-24(20,21)22)4-18-6-15-9-10(13)16-12(14)17-11(9)18/h6,8H,4-5,7H2,1-3H3,(H5-,13,14,16,17,20,21,22)/p+1
InChIKeyRZYZIWWFICZRPO-UHFFFAOYSA-O
XLogP-0.78
TPSA162.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(6-amino-2-methylsulfanylpurin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 14555969
[2-(2,6-diaminopurin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 3010212
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433
[3-(6-aminopurin-9-yl)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-trimethylazanium
CID 11798370
[1-(2,6-diaminopurin-9-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 11973994
(2R)-1-(2,6-diaminopurin-9-yl)propan-2-ol
CID 70039769
[1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-ethoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid;[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-methoxyethoxy)phosphinic acid;[(2S)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(3-methoxypropoxy)phosphinic acid
CID 159367002
[(2R)-1-(2,6-diaminopurin-9-yl)-3-methoxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 56676422
[1-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 135524540
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[(2R)-1-[2-amino-6-(2-methylpropylamino)purin-9-yl]propan-2-yl]oxymethylphosphonic acid
CID 10948316
9-[3-fluoro-2-(phosphanylmethoxy)propyl]purine-2,6-diamine
CID 67642946

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
The IUPAC name of [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium (CID 512308) is [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
The canonical SMILES for [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium is C[N+](C)(C)CC(Cn1cnc2c(N)nc(N)nc21)OCP(=O)(O)O.
What is the InChIKey of [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
The InChIKey is RZYZIWWFICZRPO-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N7O4P/c1-19(2,3)5-8(23-7-24(20,21)22)4-18-6-15-9-10(13)16-12(14)17-11(9)18/h6,8H,4-5,7H2,1-3H3,(H5-,13,14,16,17,20,21,22)/p+1.
What are the key properties of [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
[3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium has a molecular weight of 360.34 g/mol, XLogP of -0.78, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-diaminopurin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium is sourced from PubChem (CID 512308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).