[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

C35H29ClN4O8 — CID 71460204

IUPAC[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCc2ccc(Cn3cnc5c(Cl)ncnc53)cc2)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H29ClN4O8/c1-43-27-10-22(11-28(44-2)32(27)45-3)29-24-12-26-25(47-18-48-26)9-21(24)8-23(14-41)30(29)35(42)46-15-20-6-4-19(5-7-20)13-40-17-39-31-33(36)37-16-38-34(31)40/h4-12,14,16-17,29-30H,13,15,18H2,1-3H3/t29-,30-/m1/s1
InChIKeyANFLBQMMRYFDII-LOYHVIPDSA-N
MW669.09 g/mol
LogP5.37
Rot. Bonds10

About [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate

[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (PubChem CID 71460204) has the molecular formula C35H29ClN4O8 and a molecular weight of 669.09 g/mol. Its IUPAC name is [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Name[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
PubChem CID71460204
Molecular FormulaC35H29ClN4O8
Molecular Weight669.09 g/mol
Exact Mass668.17
IUPAC Name[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCc2ccc(Cn3cnc5c(Cl)ncnc53)cc2)OCO4)cc(OC)c1OC
InChIInChI=1S/C35H29ClN4O8/c1-43-27-10-22(11-28(44-2)32(27)45-3)29-24-12-26-25(47-18-48-26)9-21(24)8-23(14-41)30(29)35(42)46-15-20-6-4-19(5-7-20)13-40-17-39-31-33(36)37-16-38-34(31)40/h4-12,14,16-17,29-30H,13,15,18H2,1-3H3/t29-,30-/m1/s1
InChIKeyANFLBQMMRYFDII-LOYHVIPDSA-N
XLogP5.37
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.09
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The IUPAC name of [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate (CID 71460204) is [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is COc1cc([C@@H]2c3cc4c(cc3C=C(C=O)[C@H]2C(=O)OCc2ccc(Cn3cnc5c(Cl)ncnc53)cc2)OCO4)cc(OC)c1OC.
What is the InChIKey of [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
The InChIKey is ANFLBQMMRYFDII-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H29ClN4O8/c1-43-27-10-22(11-28(44-2)32(27)45-3)29-24-12-26-25(47-18-48-26)9-21(24)8-23(14-41)30(29)35(42)46-15-20-6-4-19(5-7-20)13-40-17-39-31-33(36)37-16-38-34(31)40/h4-12,14,16-17,29-30H,13,15,18H2,1-3H3/t29-,30-/m1/s1.
What are the key properties of [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate?
[4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate has a molecular weight of 669.09 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloropurin-9-yl)methyl]phenyl]methyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 71460204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).