[3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium

C12H22N6O5P+ — CID 135439595

IUPAC[3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C12H21N6O5P/c1-18(2,3)5-8(23-7-24(20,21)22)4-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8H,4-5,7H2,1-3H3,(H4-,13,15,16,19,20,21,22)/p+1
InChIKeyNUTFBPHQMGGSOQ-UHFFFAOYSA-O
MW361.32 g/mol
LogP-1.07
Rot. Bonds7

About [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium

[3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium (PubChem CID 135439595) has the molecular formula C12H22N6O5P+ and a molecular weight of 361.32 g/mol. Its IUPAC name is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
PubChem CID135439595
Molecular FormulaC12H22N6O5P+
Molecular Weight361.32 g/mol
Exact Mass361.14
IUPAC Name[3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium
SMILESC[N+](C)(C)CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O
InChIInChI=1S/C12H21N6O5P/c1-18(2,3)5-8(23-7-24(20,21)22)4-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8H,4-5,7H2,1-3H3,(H4-,13,15,16,19,20,21,22)/p+1
InChIKeyNUTFBPHQMGGSOQ-UHFFFAOYSA-O
XLogP-1.07
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
The IUPAC name of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium (CID 135439595) is [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
The canonical SMILES for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium is C[N+](C)(C)CC(Cn1cnc2c(=O)[nH]c(N)nc21)OCP(=O)(O)O.
What is the InChIKey of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
The InChIKey is NUTFBPHQMGGSOQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21N6O5P/c1-18(2,3)5-8(23-7-24(20,21)22)4-17-6-14-9-10(17)15-12(13)16-11(9)19/h6,8H,4-5,7H2,1-3H3,(H4-,13,15,16,19,20,21,22)/p+1.
What are the key properties of [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium?
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium has a molecular weight of 361.32 g/mol, XLogP of -1.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonomethoxy)propyl]-trimethylazanium is sourced from PubChem (CID 135439595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).