3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate

C32H52N6O7 — CID 70450635

IUPAC3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate
SMILESCC=CCCCCCCCOC(=O)OCCCOC(OC(=O)OCCCCCCCC=CC)n1cnc2c(NC)nc(N)nc21
InChIInChI=1S/C32H52N6O7/c1-4-6-8-10-12-14-16-18-21-42-31(39)43-24-20-23-41-30(38-25-35-26-27(34-3)36-29(33)37-28(26)38)45-32(40)44-22-19-17-15-13-11-9-7-5-2/h4-7,25,30H,8-24H2,1-3H3,(H3,33,34,36,37)
InChIKeyRUKADFIJKWGLNP-UHFFFAOYSA-N
MW632.80 g/mol
LogP7.45
Rot. Bonds24

About 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate

3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate (PubChem CID 70450635) has the molecular formula C32H52N6O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate.

Molecular Properties

Compound Name3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate
PubChem CID70450635
Molecular FormulaC32H52N6O7
Molecular Weight632.80 g/mol
Exact Mass632.39
IUPAC Name3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate
SMILESCC=CCCCCCCCOC(=O)OCCCOC(OC(=O)OCCCCCCCC=CC)n1cnc2c(NC)nc(N)nc21
InChIInChI=1S/C32H52N6O7/c1-4-6-8-10-12-14-16-18-21-42-31(39)43-24-20-23-41-30(38-25-35-26-27(34-3)36-29(33)37-28(26)38)45-32(40)44-22-19-17-15-13-11-9-7-5-2/h4-7,25,30H,8-24H2,1-3H3,(H3,33,34,36,37)
InChIKeyRUKADFIJKWGLNP-UHFFFAOYSA-N
XLogP7.45
TPSA161.94 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate 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

3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate
CID 67885167
6-[(2-amino-9-propan-2-ylpurin-6-yl)amino]-N-hydroxyhexanamide
CID 127027440
6-N-cyclopropyl-9-[2-(dimethylphosphorylmethoxy)ethyl]purine-2,6-diamine;9-[2-(dimethylphosphorylmethoxy)ethyl]-6-N-methylpurine-2,6-diamine
CID 90869359
dimethyl 2-[2-[2-chloro-6-(methylamino)purin-9-yl]ethyl]propanedioate
CID 10641015
dec-8-enyl acetate
CID 73186998
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
hexyl 2-[[2-[2-amino-6-(prop-2-enylamino)purin-9-yl]ethoxymethyl-[(1-hexoxy-1-hydroxypropan-2-yl)amino]phosphoryl]amino]propanoate
CID 143387189
[2-[[2-(dimethylamino)-6-(methylamino)purin-9-yl]methoxy]-3-hydroxypropyl] hexadecanoate
CID 67883516
9-[(1R)-1-(methylamino)ethyl]purine-2,6-diamine
CID 146232455
propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate
CID 166711838
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methyl 3-methylbutanoate
CID 166530844

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate?
The IUPAC name of 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate (CID 70450635) is 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate.
What is the SMILES notation for 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate?
The canonical SMILES for 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate is CC=CCCCCCCCOC(=O)OCCCOC(OC(=O)OCCCCCCCC=CC)n1cnc2c(NC)nc(N)nc21.
What is the InChIKey of 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate?
The InChIKey is RUKADFIJKWGLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N6O7/c1-4-6-8-10-12-14-16-18-21-42-31(39)43-24-20-23-41-30(38-25-35-26-27(34-3)36-29(33)37-28(26)38)45-32(40)44-22-19-17-15-13-11-9-7-5-2/h4-7,25,30H,8-24H2,1-3H3,(H3,33,34,36,37).
What are the key properties of 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate?
3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate has a molecular weight of 632.80 g/mol, XLogP of 7.45, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-(methylamino)purin-9-yl]-dec-8-enoxycarbonyloxymethoxy]propyl dec-8-enyl carbonate is sourced from PubChem (CID 70450635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).