methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C38H41BrN6O9 — CID 101422557

IUPACmethyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESCOC(=O)C(CC/C=C(\Br)[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H41BrN6O9/c1-37(2,3)54-36(49)43-25(35(48)50-6)19-13-18-24(39)27-28-29(53-38(4,5)52-28)34(51-27)44-21-42-26-30(44)40-20-41-31(26)45(32(46)22-14-9-7-10-15-22)33(47)23-16-11-8-12-17-23/h7-12,14-18,20-21,25,27-29,34H,13,19H2,1-6H3,(H,43,49)/b24-18-/t25?,27-,28-,29-,34-/m1/s1
InChIKeyKPWGTYDXEGAJRN-UHAOOFPDSA-N
MW805.68 g/mol
LogP5.86
Rot. Bonds10

About methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 101422557) has the molecular formula C38H41BrN6O9 and a molecular weight of 805.68 g/mol. Its IUPAC name is methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID101422557
Molecular FormulaC38H41BrN6O9
Molecular Weight805.68 g/mol
Exact Mass804.21
IUPAC Namemethyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESCOC(=O)C(CC/C=C(\Br)[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OC(C)(C)C
InChIInChI=1S/C38H41BrN6O9/c1-37(2,3)54-36(49)43-25(35(48)50-6)19-13-18-24(39)27-28-29(53-38(4,5)52-28)34(51-27)44-21-42-26-30(44)40-20-41-31(26)45(32(46)22-14-9-7-10-15-22)33(47)23-16-11-8-12-17-23/h7-12,14-18,20-21,25,27-29,34H,13,19H2,1-6H3,(H,43,49)/b24-18-/t25?,27-,28-,29-,34-/m1/s1
InChIKeyKPWGTYDXEGAJRN-UHAOOFPDSA-N
XLogP5.86
TPSA173.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.68
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 101422557) is methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is COC(=O)C(CC/C=C(\Br)[C@H]1O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is KPWGTYDXEGAJRN-UHAOOFPDSA-N. The full InChI is InChI=1S/C38H41BrN6O9/c1-37(2,3)54-36(49)43-25(35(48)50-6)19-13-18-24(39)27-28-29(53-38(4,5)52-28)34(51-27)44-21-42-26-30(44)40-20-41-31(26)45(32(46)22-14-9-7-10-15-22)33(47)23-16-11-8-12-17-23/h7-12,14-18,20-21,25,27-29,34H,13,19H2,1-6H3,(H,43,49)/b24-18-/t25?,27-,28-,29-,34-/m1/s1.
What are the key properties of methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 805.68 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(3aR,4R,6S,6aS)-4-[6-(dibenzoylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 101422557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).