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

C26H23F6N7O5 — CID 130344148

IUPAC[(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESNC1=NC2C(CN3Cc4ccccc4C3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)C23N1
InChIInChI=1S/C26H23F6N7O5/c27-25(28,29)12-5-6-15(26(30,31)32)14(7-12)20(41)44-17-10-39-22(34)35-16(18-23(39,24(17,42)43)37-21(33)36-18)9-38-8-11-3-1-2-4-13(11)19(38)40/h1-7,16-18,42-43H,8-10H2,(H2,34,35)(H3,33,36,37)/t16?,17-,18?,23?/m0/s1
InChIKeyZASBCZMFDOUWHG-KNGSWEPGSA-N
MW627.50 g/mol
LogP0.58
Rot. Bonds4

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

[(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (PubChem CID 130344148) has the molecular formula C26H23F6N7O5 and a molecular weight of 627.50 g/mol. Its IUPAC name is [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
PubChem CID130344148
Molecular FormulaC26H23F6N7O5
Molecular Weight627.50 g/mol
Exact Mass627.17
IUPAC Name[(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESNC1=NC2C(CN3Cc4ccccc4C3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)C23N1
InChIInChI=1S/C26H23F6N7O5/c27-25(28,29)12-5-6-15(26(30,31)32)14(7-12)20(41)44-17-10-39-22(34)35-16(18-23(39,24(17,42)43)37-21(33)36-18)9-38-8-11-3-1-2-4-13(11)19(38)40/h1-7,16-18,42-43H,8-10H2,(H2,34,35)(H3,33,36,37)/t16?,17-,18?,23?/m0/s1
InChIKeyZASBCZMFDOUWHG-KNGSWEPGSA-N
XLogP0.58
TPSA179.10 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.50
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-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,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (CID 130344148) is [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-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,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is NC1=NC2C(CN3Cc4ccccc4C3=O)N=C(N)N3C[C@H](OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)C23N1.
What is the InChIKey of [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is ZASBCZMFDOUWHG-KNGSWEPGSA-N. The full InChI is InChI=1S/C26H23F6N7O5/c27-25(28,29)12-5-6-15(26(30,31)32)14(7-12)20(41)44-17-10-39-22(34)35-16(18-23(39,24(17,42)43)37-21(33)36-18)9-38-8-11-3-1-2-4-13(11)19(38)40/h1-7,16-18,42-43H,8-10H2,(H2,34,35)(H3,33,36,37)/t16?,17-,18?,23?/m0/s1.
What are the key properties of [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
[(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 627.50 g/mol, XLogP of 0.58, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9S)-2,6-diamino-10,10-dihydroxy-4-[(3-oxo-1H-isoindol-2-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 130344148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).