N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine

C35H32N5O5P — CID 11607013

IUPACN-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3CCOCP2(=O)OCc3ccccc3O2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H32N5O5P/c1-42-30-18-16-29(17-19-30)35(27-11-4-2-5-12-27,28-13-6-3-7-14-28)39-33-32-34(37-23-36-33)40(24-38-32)20-21-43-25-46(41)44-22-26-10-8-9-15-31(26)45-46/h2-19,23-24H,20-22,25H2,1H3,(H,36,37,39)
InChIKeyHKNBNDGCLIJBLD-UHFFFAOYSA-N
MW633.64 g/mol
LogP7.02
Rot. Bonds11

About N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine

N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine (PubChem CID 11607013) has the molecular formula C35H32N5O5P and a molecular weight of 633.64 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
PubChem CID11607013
Molecular FormulaC35H32N5O5P
Molecular Weight633.64 g/mol
Exact Mass633.21
IUPAC NameN-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3CCOCP2(=O)OCc3ccccc3O2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C35H32N5O5P/c1-42-30-18-16-29(17-19-30)35(27-11-4-2-5-12-27,28-13-6-3-7-14-28)39-33-32-34(37-23-36-33)40(24-38-32)20-21-43-25-46(41)44-22-26-10-8-9-15-31(26)45-46/h2-19,23-24H,20-22,25H2,1H3,(H,36,37,39)
InChIKeyHKNBNDGCLIJBLD-UHFFFAOYSA-N
XLogP7.02
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The IUPAC name of N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine (CID 11607013) is N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The canonical SMILES for N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine is COc1ccc(C(Nc2ncnc3c2ncn3CCOCP2(=O)OCc3ccccc3O2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
The InChIKey is HKNBNDGCLIJBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N5O5P/c1-42-30-18-16-29(17-19-30)35(27-11-4-2-5-12-27,28-13-6-3-7-14-28)39-33-32-34(37-23-36-33)40(24-38-32)20-21-43-25-46(41)44-22-26-10-8-9-15-31(26)45-46/h2-19,23-24H,20-22,25H2,1H3,(H,36,37,39).
What are the key properties of N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine?
N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine has a molecular weight of 633.64 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)-diphenylmethyl]-9-[2-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]purin-6-amine is sourced from PubChem (CID 11607013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).