9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine

C21H30N5O5P — CID 15667236

IUPAC9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
SMILESCCOP(=O)(OCC)C(C)(C)OCCn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C21H30N5O5P/c1-5-30-32(27,31-6-2)21(3,4)29-13-12-26-15-23-17-18(26)24-20(22)25-19(17)28-14-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3,(H2,22,24,25)
InChIKeyHTFPJRVZTFWZTI-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.01
Rot. Bonds12

About 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine

9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine (PubChem CID 15667236) has the molecular formula C21H30N5O5P and a molecular weight of 463.48 g/mol. Its IUPAC name is 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine.

Molecular Properties

Compound Name9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
PubChem CID15667236
Molecular FormulaC21H30N5O5P
Molecular Weight463.48 g/mol
Exact Mass463.20
IUPAC Name9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine
SMILESCCOP(=O)(OCC)C(C)(C)OCCn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C21H30N5O5P/c1-5-30-32(27,31-6-2)21(3,4)29-13-12-26-15-23-17-18(26)24-20(22)25-19(17)28-14-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3,(H2,22,24,25)
InChIKeyHTFPJRVZTFWZTI-UHFFFAOYSA-N
XLogP4.01
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
CID 10425718
(2-amino-6-phenylmethoxypurin-9-yl)methanol
CID 91583081
(2S)-1-(2-amino-6-phenylmethoxypurin-9-yl)-3-methoxypropan-2-ol
CID 67451064
2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-methylphosphinic acid;9-[2-[bis(phenylmethoxy)phosphorylmethoxy]ethyl]-6-methoxypurin-2-amine
CID 160868861
9-[[(2S,3S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-6-phenylmethoxypurin-2-amine
CID 11801419
ethyl (2S)-2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 170738027
ethyl 2-[[2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 134182935
(3S)-4-(2-amino-6-phenylmethoxypurin-9-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 101219528
6-methoxy-9-[2-(phenylmethoxyphosphanylmethoxy)ethyl]purin-2-amine
CID 177172491
ethyl 2-[[2-[2-amino-6-(hydroxymethyl)purin-9-yl]ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
CID 171459500
azanium 2-(2,6-diaminopurin-9-yl)ethoxymethyl-ethoxyphosphinate
CID 10688070
9-[4-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]butyl]-6-(2-methoxyethoxy)purin-2-amine
CID 10051951

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine?
The IUPAC name of 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine (CID 15667236) is 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine.
What is the SMILES notation for 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine?
The canonical SMILES for 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine is CCOP(=O)(OCC)C(C)(C)OCCn1cnc2c(OCc3ccccc3)nc(N)nc21.
What is the InChIKey of 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine?
The InChIKey is HTFPJRVZTFWZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N5O5P/c1-5-30-32(27,31-6-2)21(3,4)29-13-12-26-15-23-17-18(26)24-20(22)25-19(17)28-14-16-10-8-7-9-11-16/h7-11,15H,5-6,12-14H2,1-4H3,(H2,22,24,25).
What are the key properties of 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine?
9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine has a molecular weight of 463.48 g/mol, XLogP of 4.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-diethoxyphosphorylpropan-2-yloxy)ethyl]-6-phenylmethoxypurin-2-amine is sourced from PubChem (CID 15667236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).