9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine

C33H38N10O8P2 — CID 158027904

IUPAC9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine
SMILESCc1cccc(C2CCOP(=O)(OCCn3cnc4c(N)ncnc43)O2)c1.Cc1cccc(C2CCOP(=O)(OCc3nc4ncnc(N)c4[nH]3)O2)c1
InChIInChI=1S/C17H20N5O4P.C16H18N5O4P/c1-12-3-2-4-13(9-12)14-5-7-24-27(23,26-14)25-8-6-22-11-21-15-16(18)19-10-20-17(15)22;1-10-3-2-4-11(7-10)12-5-6-23-26(22,25-12)24-8-13-20-14-15(17)18-9-19-16(14)21-13/h2-4,9-11,14H,5-8H2,1H3,(H2,18,19,20);2-4,7,9,12H,5-6,8H2,1H3,(H3,17,18,19,20,21)
InChIKeyFGUYWCIEDVBFLY-UHFFFAOYSA-N
MW764.68 g/mol
LogP6.07
Rot. Bonds9

About 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine

9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine (PubChem CID 158027904) has the molecular formula C33H38N10O8P2 and a molecular weight of 764.68 g/mol. Its IUPAC name is 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine
PubChem CID158027904
Molecular FormulaC33H38N10O8P2
Molecular Weight764.68 g/mol
Exact Mass764.23
IUPAC Name9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine
SMILESCc1cccc(C2CCOP(=O)(OCCn3cnc4c(N)ncnc43)O2)c1.Cc1cccc(C2CCOP(=O)(OCc3nc4ncnc(N)c4[nH]3)O2)c1
InChIInChI=1S/C17H20N5O4P.C16H18N5O4P/c1-12-3-2-4-13(9-12)14-5-7-24-27(23,26-14)25-8-6-22-11-21-15-16(18)19-10-20-17(15)22;1-10-3-2-4-11(7-10)12-5-6-23-26(22,25-12)24-8-13-20-14-15(17)18-9-19-16(14)21-13/h2-4,9-11,14H,5-8H2,1H3,(H2,18,19,20);2-4,7,9,12H,5-6,8H2,1H3,(H3,17,18,19,20,21)
InChIKeyFGUYWCIEDVBFLY-UHFFFAOYSA-N
XLogP6.07
TPSA239.62 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.68
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[(3aR,4R,6R,6aR)-6-[[(2S,4R)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 16757472
(2R,3R,4R)-2-(6-aminopurin-9-yl)-3-methyl-5-[[4-(3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-3,4-diol
CID 163764186
9-[2-[[4-(2-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-amine
CID 24777067
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
CID 59169601
(2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol
CID 69050911
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] (2S)-2-amino-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 159891123
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(3-methylphenyl)-2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl]oxymethyl]oxolane-3,4-diol
CID 154983793
9-[(3aR,4R,6R,6aR)-6-[[4-(4-chloro-3-fluorophenyl)-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl]oxymethyl]-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 16756967
[[9-[2-[[(2R,4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methoxy]ethyl]purin-6-yl]amino] methanesulfonate
CID 89147009
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[(2R,4S)-4-(3,4-dichlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3-methyloxolane-3,4-diol
CID 68919931
5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile
CID 71013180
9-[2-[(4-methyl-2-oxo-1,4-dihydro-3,1,2λ5-benzoxazaphosphinin-2-yl)methoxy]ethyl]purin-6-amine
CID 24764114

Frequently Asked Questions

What is the IUPAC name of 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine?
The IUPAC name of 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine (CID 158027904) is 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine.
What is the SMILES notation for 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine?
The canonical SMILES for 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine is Cc1cccc(C2CCOP(=O)(OCCn3cnc4c(N)ncnc43)O2)c1.Cc1cccc(C2CCOP(=O)(OCc3nc4ncnc(N)c4[nH]3)O2)c1.
What is the InChIKey of 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine?
The InChIKey is FGUYWCIEDVBFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N5O4P.C16H18N5O4P/c1-12-3-2-4-13(9-12)14-5-7-24-27(23,26-14)25-8-6-22-11-21-15-16(18)19-10-20-17(15)22;1-10-3-2-4-11(7-10)12-5-6-23-26(22,25-12)24-8-13-20-14-15(17)18-9-19-16(14)21-13/h2-4,9-11,14H,5-8H2,1H3,(H2,18,19,20);2-4,7,9,12H,5-6,8H2,1H3,(H3,17,18,19,20,21).
What are the key properties of 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine?
9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine has a molecular weight of 764.68 g/mol, XLogP of 6.07, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]ethyl]purin-6-amine;8-[[4-(3-methylphenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-7H-purin-6-amine is sourced from PubChem (CID 158027904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).