[2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid

C21H34N5O8P — CID 87775967

IUPAC[2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid
SMILESCCC(COC(OC(=O)C(C)(C)C)(OC(=O)C(C)(C)C)P(=O)(O)OC)n1cnc2c(N)ncnc21
InChIInChI=1S/C21H34N5O8P/c1-9-13(26-12-25-14-15(22)23-11-24-16(14)26)10-32-21(35(29,30)31-8,33-17(27)19(2,3)4)34-18(28)20(5,6)7/h11-13H,9-10H2,1-8H3,(H,29,30)(H2,22,23,24)
InChIKeyYSUIKZQMNCKBGY-UHFFFAOYSA-N
MW515.50 g/mol
LogP3.00
Rot. Bonds9

About [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid

[2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid (PubChem CID 87775967) has the molecular formula C21H34N5O8P and a molecular weight of 515.50 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid.

Molecular Properties

Compound Name[2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid
PubChem CID87775967
Molecular FormulaC21H34N5O8P
Molecular Weight515.50 g/mol
Exact Mass515.21
IUPAC Name[2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid
SMILESCCC(COC(OC(=O)C(C)(C)C)(OC(=O)C(C)(C)C)P(=O)(O)OC)n1cnc2c(N)ncnc21
InChIInChI=1S/C21H34N5O8P/c1-9-13(26-12-25-14-15(22)23-11-24-16(14)26)10-32-21(35(29,30)31-8,33-17(27)19(2,3)4)34-18(28)20(5,6)7/h11-13H,9-10H2,1-8H3,(H,29,30)(H2,22,23,24)
InChIKeyYSUIKZQMNCKBGY-UHFFFAOYSA-N
XLogP3.00
TPSA177.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
[(6-aminopurin-9-yl)-methoxymethyl] methyl hydrogen phosphate
CID 134423839
[(3S)-3-[1-(6-aminopurin-9-yl)ethoxy]-1-hydroxypentan-2-yl] methyl hydrogen phosphate
CID 173465381
disodium;(2R)-2-(6-aminopurin-9-yl)-3-(phosphonatomethoxy)propan-1-ol
CID 164620739
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
[2-(6-aminopurin-9-yl)-3-[[3-hexadecoxypropoxy(hydroxy)phosphoryl]methoxy]propoxy]methyl-(3-hexadecoxypropoxy)phosphinic acid
CID 24770666
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
1-(6-aminopurin-9-yl)-3,3-dimethylbutan-2-one
CID 62023866
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(2,2-dimethylpropanoyloxymethyl)phosphoryl]methyl 2,2-dimethylpropanoate
CID 141157784
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid?
The IUPAC name of [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid (CID 87775967) is [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid.
What is the SMILES notation for [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid?
The canonical SMILES for [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid is CCC(COC(OC(=O)C(C)(C)C)(OC(=O)C(C)(C)C)P(=O)(O)OC)n1cnc2c(N)ncnc21.
What is the InChIKey of [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid?
The InChIKey is YSUIKZQMNCKBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N5O8P/c1-9-13(26-12-25-14-15(22)23-11-24-16(14)26)10-32-21(35(29,30)31-8,33-17(27)19(2,3)4)34-18(28)20(5,6)7/h11-13H,9-10H2,1-8H3,(H,29,30)(H2,22,23,24).
What are the key properties of [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid?
[2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid has a molecular weight of 515.50 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-aminopurin-9-yl)butoxy-bis(2,2-dimethylpropanoyloxy)methyl]-methoxyphosphinic acid is sourced from PubChem (CID 87775967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).