1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine

C23H30BrN7OS — CID 172576838

IUPAC1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine
SMILESCC(C)=C(NCCCSCC1CCC(n2cnc3c(N)ncnc32)O1)Nc1cccc(Br)c1
InChIInChI=1S/C23H30BrN7OS/c1-15(2)22(30-17-6-3-5-16(24)11-17)26-9-4-10-33-12-18-7-8-19(32-18)31-14-29-20-21(25)27-13-28-23(20)31/h3,5-6,11,13-14,18-19,26,30H,4,7-10,12H2,1-2H3,(H2,25,27,28)
InChIKeySLOFETMOQQQJOQ-UHFFFAOYSA-N
MW532.51 g/mol
LogP4.93
Rot. Bonds10

About 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine

1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine (PubChem CID 172576838) has the molecular formula C23H30BrN7OS and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine.

Molecular Properties

Compound Name1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine
PubChem CID172576838
Molecular FormulaC23H30BrN7OS
Molecular Weight532.51 g/mol
Exact Mass531.14
IUPAC Name1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine
SMILESCC(C)=C(NCCCSCC1CCC(n2cnc3c(N)ncnc32)O1)Nc1cccc(Br)c1
InChIInChI=1S/C23H30BrN7OS/c1-15(2)22(30-17-6-3-5-16(24)11-17)26-9-4-10-33-12-18-7-8-19(32-18)31-14-29-20-21(25)27-13-28-23(20)31/h3,5-6,11,13-14,18-19,26,30H,4,7-10,12H2,1-2H3,(H2,25,27,28)
InChIKeySLOFETMOQQQJOQ-UHFFFAOYSA-N
XLogP4.93
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine with MolForge

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Related Compounds

[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
9-[5-[(4-methoxyphenyl)methylsulfanylmethyl]oxolan-2-yl]purin-6-amine
CID 142801900
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
CID 70678246
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
CID 142299425
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341
1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
CID 67988948
1-[3-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973642
S-[2-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-(benzylamino)phosphanyl]oxyethyl] 3-hydroxy-2,2-dimethylpropanethioate
CID 138613665

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine?
The IUPAC name of 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine (CID 172576838) is 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine.
What is the SMILES notation for 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine?
The canonical SMILES for 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine is CC(C)=C(NCCCSCC1CCC(n2cnc3c(N)ncnc32)O1)Nc1cccc(Br)c1.
What is the InChIKey of 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine?
The InChIKey is SLOFETMOQQQJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN7OS/c1-15(2)22(30-17-6-3-5-16(24)11-17)26-9-4-10-33-12-18-7-8-19(32-18)31-14-29-20-21(25)27-13-28-23(20)31/h3,5-6,11,13-14,18-19,26,30H,4,7-10,12H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine?
1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine has a molecular weight of 532.51 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methylsulfanyl]propyl]-1-N'-(3-bromophenyl)-2-methylprop-1-ene-1,1-diamine is sourced from PubChem (CID 172576838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).