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

C26H21F6N7O6 — CID 130335020

IUPAC[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESNC1=N[C@H]2[C@H](CN3C(=O)c4ccccc4C3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIInChI=1S/C26H21F6N7O6/c27-25(28,29)10-5-6-14(26(30,31)32)13(7-10)20(42)45-16-9-39-22(34)35-15(17-23(39,24(16,43)44)37-21(33)36-17)8-38-18(40)11-3-1-2-4-12(11)19(38)41/h1-7,15-17,43-44H,8-9H2,(H2,34,35)(H3,33,36,37)/t15-,16-,17-,23-/m0/s1
InChIKeyBTRGMJDPUSNCAR-DSFVOBFGSA-N
MW641.49 g/mol
LogP0.22
Rot. Bonds4

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

[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (PubChem CID 130335020) has the molecular formula C26H21F6N7O6 and a molecular weight of 641.49 g/mol. Its IUPAC name is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
PubChem CID130335020
Molecular FormulaC26H21F6N7O6
Molecular Weight641.49 g/mol
Exact Mass641.15
IUPAC Name[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESNC1=N[C@H]2[C@H](CN3C(=O)c4ccccc4C3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1
InChIInChI=1S/C26H21F6N7O6/c27-25(28,29)10-5-6-14(26(30,31)32)13(7-10)20(42)45-16-9-39-22(34)35-15(17-23(39,24(16,43)44)37-21(33)36-17)8-38-18(40)11-3-1-2-4-12(11)19(38)41/h1-7,15-17,43-44H,8-9H2,(H2,34,35)(H3,33,36,37)/t15-,16-,17-,23-/m0/s1
InChIKeyBTRGMJDPUSNCAR-DSFVOBFGSA-N
XLogP0.22
TPSA196.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.49
LogP ≤ 50.22
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,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (CID 130335020) is [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is NC1=N[C@H]2[C@H](CN3C(=O)c4ccccc4C3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@]23N1.
What is the InChIKey of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is BTRGMJDPUSNCAR-DSFVOBFGSA-N. The full InChI is InChI=1S/C26H21F6N7O6/c27-25(28,29)10-5-6-14(26(30,31)32)13(7-10)20(42)45-16-9-39-22(34)35-15(17-23(39,24(16,43)44)37-21(33)36-17)8-38-18(40)11-3-1-2-4-12(11)19(38)41/h1-7,15-17,43-44H,8-9H2,(H2,34,35)(H3,33,36,37)/t15-,16-,17-,23-/m0/s1.
What are the key properties of [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
[(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 641.49 g/mol, XLogP of 0.22, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,9S,10aS)-2,6-diamino-4-[(1,3-dioxoisoindol-2-yl)methyl]-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 130335020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).