methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate

C21H19N5O3S — CID 67263289

IUPACmethyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(N)c3[nH]c(=O)n(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C21H19N5O3S/c1-29-19(27)15-9-5-8-14(10-15)12-30-20-24-17(22)16-18(25-20)26(21(28)23-16)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyYCZZWONLQPMTFV-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.83
Rot. Bonds6

About methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate

methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate (PubChem CID 67263289) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate
PubChem CID67263289
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Namemethyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(N)c3[nH]c(=O)n(Cc4ccccc4)c3n2)c1
InChIInChI=1S/C21H19N5O3S/c1-29-19(27)15-9-5-8-14(10-15)12-30-20-24-17(22)16-18(25-20)26(21(28)23-16)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyYCZZWONLQPMTFV-UHFFFAOYSA-N
XLogP2.83
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

2-Butoxy-8-hydroxy-9-(3-methoxycarbonylbenzyl)adenine
CID 10317115
Methyl 4-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]benzoate
CID 46196913
4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoic acid
CID 102593370
Methyl 2-[(6-amino-2-butoxy-8-oxo-7,8-dihydro-9H-purin-9-yl)methyl]benzoate
CID 46196912
Methyl 4-[[6-amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoate
CID 122671658
4-[[6-Amino-8-oxo-2-(propylsulfonimidoyl)-7H-purin-9-yl]methyl]benzoic acid
CID 122671719
and Example 18
CID 122671885
benzyl {[3-methyl-7-(3-methylbenzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}acetate
CID 979680
methyl 4-({[7-(2-fluorobenzyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}methyl)benzoate
CID 1265616
hydroxymethyl 2-[3-[(6-amino-2-butylsulfanyl-8-oxo-7H-purin-9-yl)methyl]-2-fluorophenyl]acetate
CID 23158712
2-fluoroethyl 2-[3-[[6-amino-2-(3-ethoxypropylsulfanyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]acetate
CID 58973654
ethyl 3-[[6-amino-9-[[3-[2-(2-fluoroethoxy)-2-oxoethyl]phenyl]methyl]-8-oxo-7H-purin-2-yl]sulfanyl]propanoate
CID 58973699

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate (CID 67263289) is methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nc(N)c3[nH]c(=O)n(Cc4ccccc4)c3n2)c1.
What is the InChIKey of methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is YCZZWONLQPMTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-29-19(27)15-9-5-8-14(10-15)12-30-20-24-17(22)16-18(25-20)26(21(28)23-16)11-13-6-3-2-4-7-13/h2-10H,11-12H2,1H3,(H,23,28)(H2,22,24,25).
What are the key properties of methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 421.48 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-9-benzyl-8-oxo-7H-purin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 67263289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).