3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate

C33H35ClN4O9 — CID 71541452

IUPAC3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H]3OC(C)(C)OC[C@H]3[C@H]2C(=O)OCCCn2cnc3c(Cl)ncnc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H35ClN4O9/c1-33(2)46-13-20-26(32(39)43-8-6-7-38-15-37-27-30(34)35-14-36-31(27)38)25(17-9-23(40-3)29(42-5)24(10-17)41-4)18-11-21-22(45-16-44-21)12-19(18)28(20)47-33/h9-12,14-15,20,25-26,28H,6-8,13,16H2,1-5H3/t20-,25+,26+,28-/m0/s1
InChIKeyXFQXLRZRLHNUNZ-UWYZJRGRSA-N
MW667.12 g/mol
LogP5.07
Rot. Bonds9

About 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate

3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate (PubChem CID 71541452) has the molecular formula C33H35ClN4O9 and a molecular weight of 667.12 g/mol. Its IUPAC name is 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate.

Molecular Properties

Compound Name3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate
PubChem CID71541452
Molecular FormulaC33H35ClN4O9
Molecular Weight667.12 g/mol
Exact Mass666.21
IUPAC Name3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H]3OC(C)(C)OC[C@H]3[C@H]2C(=O)OCCCn2cnc3c(Cl)ncnc32)OCO4)cc(OC)c1OC
InChIInChI=1S/C33H35ClN4O9/c1-33(2)46-13-20-26(32(39)43-8-6-7-38-15-37-27-30(34)35-14-36-31(27)38)25(17-9-23(40-3)29(42-5)24(10-17)41-4)18-11-21-22(45-16-44-21)12-19(18)28(20)47-33/h9-12,14-15,20,25-26,28H,6-8,13,16H2,1-5H3/t20-,25+,26+,28-/m0/s1
InChIKeyXFQXLRZRLHNUNZ-UWYZJRGRSA-N
XLogP5.07
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.12
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate with MolForge

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Related Compounds

[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
3-bromopropyl (7S,8R)-6-formyl-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylate
CID 45484270
prop-2-enyl (5R,6S,7R,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 45484277
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10369284
methyl (5R,6S,7R)-7-(acetyloxymethyl)-8-oxo-5-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-benzo[f][1,3]benzodioxole-6-carboxylate
CID 10696287
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
(5R,5aS,8aS,9R)-5-amino-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 10024722
(5R,6S,7S,8R)-8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylic acid
CID 25022072
[(5S,5aR,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] acetate
CID 14160030
N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-1-(4-chlorophenyl)triazole-4-carboxamide
CID 130428814
(5R,8aR,9R)-5-methoxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 11212513
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate?
The IUPAC name of 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate (CID 71541452) is 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate.
What is the SMILES notation for 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate?
The canonical SMILES for 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate is COc1cc([C@@H]2c3cc4c(cc3[C@@H]3OC(C)(C)OC[C@H]3[C@H]2C(=O)OCCCn2cnc3c(Cl)ncnc32)OCO4)cc(OC)c1OC.
What is the InChIKey of 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate?
The InChIKey is XFQXLRZRLHNUNZ-UWYZJRGRSA-N. The full InChI is InChI=1S/C33H35ClN4O9/c1-33(2)46-13-20-26(32(39)43-8-6-7-38-15-37-27-30(34)35-14-36-31(27)38)25(17-9-23(40-3)29(42-5)24(10-17)41-4)18-11-21-22(45-16-44-21)12-19(18)28(20)47-33/h9-12,14-15,20,25-26,28H,6-8,13,16H2,1-5H3/t20-,25+,26+,28-/m0/s1.
What are the key properties of 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate?
3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate has a molecular weight of 667.12 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropurin-9-yl)propyl (4aR,5S,6R,11bR)-2,2-dimethyl-6-(3,4,5-trimethoxyphenyl)-4a,5,6,11b-tetrahydro-4H-[1,3]benzodioxolo[5,6-h][1,3]benzodioxine-5-carboxylate is sourced from PubChem (CID 71541452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).