methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate

C25H30N6O4S — CID 145288433

IUPACmethyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate
SMILESC=C(CC/C=C/S(=O)NCC1CCC(n2cnc3c(NC)ncnc32)O1)c1ccccc1C(=O)OC
InChIInChI=1S/C25H30N6O4S/c1-17(19-9-4-5-10-20(19)25(32)34-3)8-6-7-13-36(33)30-14-18-11-12-21(35-18)31-16-29-22-23(26-2)27-15-28-24(22)31/h4-5,7,9-10,13,15-16,18,21,30H,1,6,8,11-12,14H2,2-3H3,(H,26,27,28)/b13-7+
InChIKeyVTOYHADHRJTJMF-NTUHNPAUSA-N
MW510.62 g/mol
LogP3.59
Rot. Bonds11

About methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate

methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate (PubChem CID 145288433) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate
PubChem CID145288433
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Namemethyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate
SMILESC=C(CC/C=C/S(=O)NCC1CCC(n2cnc3c(NC)ncnc32)O1)c1ccccc1C(=O)OC
InChIInChI=1S/C25H30N6O4S/c1-17(19-9-4-5-10-20(19)25(32)34-3)8-6-7-13-36(33)30-14-18-11-12-21(35-18)31-16-29-22-23(26-2)27-15-28-24(22)31/h4-5,7,9-10,13,15-16,18,21,30H,1,6,8,11-12,14H2,2-3H3,(H,26,27,28)/b13-7+
InChIKeyVTOYHADHRJTJMF-NTUHNPAUSA-N
XLogP3.59
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate with MolForge

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Related Compounds

2-[[5-[6-(ethylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]pyridine-3-carboxylic acid
CID 143324447
benzaldehyde;ethane;9-[(2R,6S)-6-(methoxymethyl)-4-tritylmorpholin-2-yl]-N-methylpurin-6-amine;N-methylmethanamine
CID 166105400
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]henicosanamide
CID 139604643
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]tridecanamide
CID 139604655
N-[9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]docosanamide
CID 139604656
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315
[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
2-[4-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-methoxyphosphanyl]oxy-4-oxobutanoyl]benzoic acid
CID 145288504
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
2-dihydroxyphosphanyl-2-[[(2S,5R)-5-[6-(propan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy]acetic acid
CID 156543905
ethane;(2E)-2-ethenyl-N-[9-[5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]penta-2,4-dienamide;methanol
CID 176661731

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate?
The IUPAC name of methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate (CID 145288433) is methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate.
What is the SMILES notation for methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate?
The canonical SMILES for methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate is C=C(CC/C=C/S(=O)NCC1CCC(n2cnc3c(NC)ncnc32)O1)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate?
The InChIKey is VTOYHADHRJTJMF-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-17(19-9-4-5-10-20(19)25(32)34-3)8-6-7-13-36(33)30-14-18-11-12-21(35-18)31-16-29-22-23(26-2)27-15-28-24(22)31/h4-5,7,9-10,13,15-16,18,21,30H,1,6,8,11-12,14H2,2-3H3,(H,26,27,28)/b13-7+.
What are the key properties of methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate?
methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate has a molecular weight of 510.62 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-6-[[5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methylsulfinamoyl]hexa-1,5-dien-2-yl]benzoate is sourced from PubChem (CID 145288433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).