[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate

C19H30N5O6P — CID 102095743

IUPAC[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C19H30N5O6P/c1-12(8-24-10-23-13-14(20)21-9-22-15(13)24)28-11-31(27,29-16(25)18(2,3)4)30-17(26)19(5,6)7/h9-10,12H,8,11H2,1-7H3,(H2,20,21,22)
InChIKeyGPZWOFKZCBCAJH-UHFFFAOYSA-N
MW455.45 g/mol
LogP3.14
Rot. Bonds7

About [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate

[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate (PubChem CID 102095743) has the molecular formula C19H30N5O6P and a molecular weight of 455.45 g/mol. Its IUPAC name is [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
PubChem CID102095743
Molecular FormulaC19H30N5O6P
Molecular Weight455.45 g/mol
Exact Mass455.19
IUPAC Name[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
SMILESCC(Cn1cnc2c(N)ncnc21)OCP(=O)(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C19H30N5O6P/c1-12(8-24-10-23-13-14(20)21-9-22-15(13)24)28-11-31(27,29-16(25)18(2,3)4)30-17(26)19(5,6)7/h9-10,12H,8,11H2,1-7H3,(H2,20,21,22)
InChIKeyGPZWOFKZCBCAJH-UHFFFAOYSA-N
XLogP3.14
TPSA148.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate
CID 141157784
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 155533865
1-(6-aminopurin-9-yl)propan-2-yloxymethylphosphonic acid;tris((E)-but-2-enedioic acid)
CID 174054141
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxyphosphinic acid;azane
CID 171381468
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;N-propan-2-ylpropan-2-amine
CID 46183708

Frequently Asked Questions

What is the IUPAC name of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
The IUPAC name of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate (CID 102095743) is [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate is CC(Cn1cnc2c(N)ncnc21)OCP(=O)(OC(=O)C(C)(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
The InChIKey is GPZWOFKZCBCAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N5O6P/c1-12(8-24-10-23-13-14(20)21-9-22-15(13)24)28-11-31(27,29-16(25)18(2,3)4)30-17(26)19(5,6)7/h9-10,12H,8,11H2,1-7H3,(H2,20,21,22).
What are the key properties of [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate?
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate has a molecular weight of 455.45 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102095743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).