[(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate

C26H30F3N7O6 — CID 130334935

IUPAC[(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate
SMILESCc1ccc(C(F)(F)F)cc1C(=O)OC1CN2C(N)=NC(CN3C(=O)C4CCCCC4C3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C26H30F3N7O6/c1-11-6-7-12(26(27,28)29)8-15(11)21(39)42-17-10-36-23(31)32-16(18-24(36,25(17,40)41)34-22(30)33-18)9-35-19(37)13-4-2-3-5-14(13)20(35)38/h6-8,13-14,16-18,40-41H,2-5,9-10H2,1H3,(H2,31,32)(H3,30,33,34)/t13?,14?,16?,17?,18-,24-/m0/s1
InChIKeyWRDRZJVEFCGVOZ-MYKQQRHMSA-N
MW593.56 g/mol
LogP-0.61
Rot. Bonds4

About [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate

[(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate (PubChem CID 130334935) has the molecular formula C26H30F3N7O6 and a molecular weight of 593.56 g/mol. Its IUPAC name is [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate
PubChem CID130334935
Molecular FormulaC26H30F3N7O6
Molecular Weight593.56 g/mol
Exact Mass593.22
IUPAC Name[(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate
SMILESCc1ccc(C(F)(F)F)cc1C(=O)OC1CN2C(N)=NC(CN3C(=O)C4CCCCC4C3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O
InChIInChI=1S/C26H30F3N7O6/c1-11-6-7-12(26(27,28)29)8-15(11)21(39)42-17-10-36-23(31)32-16(18-24(36,25(17,40)41)34-22(30)33-18)9-35-19(37)13-4-2-3-5-14(13)20(35)38/h6-8,13-14,16-18,40-41H,2-5,9-10H2,1H3,(H2,31,32)(H3,30,33,34)/t13?,14?,16?,17?,18-,24-/m0/s1
InChIKeyWRDRZJVEFCGVOZ-MYKQQRHMSA-N
XLogP-0.61
TPSA196.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.56
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate (CID 130334935) is [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate is Cc1ccc(C(F)(F)F)cc1C(=O)OC1CN2C(N)=NC(CN3C(=O)C4CCCCC4C3=O)[C@@H]3N=C(N)N[C@@]32C1(O)O.
What is the InChIKey of [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is WRDRZJVEFCGVOZ-MYKQQRHMSA-N. The full InChI is InChI=1S/C26H30F3N7O6/c1-11-6-7-12(26(27,28)29)8-15(11)21(39)42-17-10-36-23(31)32-16(18-24(36,25(17,40)41)34-22(30)33-18)9-35-19(37)13-4-2-3-5-14(13)20(35)38/h6-8,13-14,16-18,40-41H,2-5,9-10H2,1H3,(H2,31,32)(H3,30,33,34)/t13?,14?,16?,17?,18-,24-/m0/s1.
What are the key properties of [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate?
[(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 593.56 g/mol, XLogP of -0.61, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,10aS)-2,6-diamino-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 130334935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).