9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine

C20H34N5O5PSi — CID 91233048

IUPAC9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine
SMILESC=C(C=CP(=O)(OCC)OCC)COCn1cnc2c(OCC[Si](C)(C)C)nc(N)nc21
InChIInChI=1S/C20H34N5O5PSi/c1-7-29-31(26,30-8-2)11-9-16(3)13-27-15-25-14-22-17-18(25)23-20(21)24-19(17)28-10-12-32(4,5)6/h9,11,14H,3,7-8,10,12-13,15H2,1-2,4-6H3,(H2,21,23,24)
InChIKeyUADSWFFLGDQIGA-UHFFFAOYSA-N
MW483.58 g/mol
LogP4.44
Rot. Bonds14

About 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine

9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine (PubChem CID 91233048) has the molecular formula C20H34N5O5PSi and a molecular weight of 483.58 g/mol. Its IUPAC name is 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine.

Molecular Properties

Compound Name9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine
PubChem CID91233048
Molecular FormulaC20H34N5O5PSi
Molecular Weight483.58 g/mol
Exact Mass483.21
IUPAC Name9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine
SMILESC=C(C=CP(=O)(OCC)OCC)COCn1cnc2c(OCC[Si](C)(C)C)nc(N)nc21
InChIInChI=1S/C20H34N5O5PSi/c1-7-29-31(26,30-8-2)11-9-16(3)13-27-15-25-14-22-17-18(25)23-20(21)24-19(17)28-10-12-32(4,5)6/h9,11,14H,3,7-8,10,12-13,15H2,1-2,4-6H3,(H2,21,23,24)
InChIKeyUADSWFFLGDQIGA-UHFFFAOYSA-N
XLogP4.44
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-amino-6-propoxypurin-9-yl)ethoxymethyl-methylphosphoryl]oxymethyl propan-2-yl carbonate
CID 70986314
9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine
CID 10051951
2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-ethoxyphosphinic acid;2-methylpropane;propane
CID 143387020
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
9-[2-[[amino(ethoxy)phosphoryl]methoxy]ethyl]-6-N-prop-2-enylpurine-2,6-diamine
CID 143387019
6-chloro-9-[2-(dipropoxyphosphorylmethoxy)ethyl]purin-2-amine
CID 89383791
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
CID 15667236
6-prop-2-enoxy-9-prop-2-enylpurin-2-amine
CID 18365135
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid
CID 118968337
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
6-chloro-9-[3-[di(propan-2-yl)phosphorylmethoxy]propyl]purin-2-amine
CID 141106992
3-[(2,6-diaminopurin-9-yl)methyl]but-3-en-2-yloxymethylphosphonic acid
CID 68813433

Frequently Asked Questions

What is the IUPAC name of 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine?
The IUPAC name of 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine (CID 91233048) is 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine.
What is the SMILES notation for 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine?
The canonical SMILES for 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine is C=C(C=CP(=O)(OCC)OCC)COCn1cnc2c(OCC[Si](C)(C)C)nc(N)nc21.
What is the InChIKey of 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine?
The InChIKey is UADSWFFLGDQIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N5O5PSi/c1-7-29-31(26,30-8-2)11-9-16(3)13-27-15-25-14-22-17-18(25)23-20(21)24-19(17)28-10-12-32(4,5)6/h9,11,14H,3,7-8,10,12-13,15H2,1-2,4-6H3,(H2,21,23,24).
What are the key properties of 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine?
9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine has a molecular weight of 483.58 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-diethoxyphosphoryl-2-methylidenebut-3-enoxy)methyl]-6-(2-trimethylsilylethoxy)purin-2-amine is sourced from PubChem (CID 91233048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).