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

C23H23F6N7O6 — CID 130334944

IUPAC[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESCC1CC(=O)N(CC2N=C(N)N3CC(OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O
InChIInChI=1S/C23H23F6N7O6/c1-8-4-14(37)35(16(8)38)6-12-15-20(34-18(30)33-15)21(40,41)13(7-36(20)19(31)32-12)42-17(39)10-5-9(22(24,25)26)2-3-11(10)23(27,28)29/h2-3,5,8,12-13,15,40-41H,4,6-7H2,1H3,(H2,31,32)(H3,30,33,34)/t8?,12?,13?,15-,20-/m0/s1
InChIKeyMXNASNCHEKINRG-CNDFZSMGSA-N
MW607.47 g/mol
LogP-0.68
Rot. Bonds4

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

[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (PubChem CID 130334944) has the molecular formula C23H23F6N7O6 and a molecular weight of 607.47 g/mol. Its IUPAC name is [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-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,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
PubChem CID130334944
Molecular FormulaC23H23F6N7O6
Molecular Weight607.47 g/mol
Exact Mass607.16
IUPAC Name[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate
SMILESCC1CC(=O)N(CC2N=C(N)N3CC(OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O
InChIInChI=1S/C23H23F6N7O6/c1-8-4-14(37)35(16(8)38)6-12-15-20(34-18(30)33-15)21(40,41)13(7-36(20)19(31)32-12)42-17(39)10-5-9(22(24,25)26)2-3-11(10)23(27,28)29/h2-3,5,8,12-13,15,40-41H,4,6-7H2,1H3,(H2,31,32)(H3,30,33,34)/t8?,12?,13?,15-,20-/m0/s1
InChIKeyMXNASNCHEKINRG-CNDFZSMGSA-N
XLogP-0.68
TPSA196.17 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 5-0.68
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-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,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate (CID 130334944) is [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-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,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-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,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate is CC1CC(=O)N(CC2N=C(N)N3CC(OC(=O)c4cc(C(F)(F)F)ccc4C(F)(F)F)C(O)(O)[C@@]34NC(N)=N[C@@H]24)C1=O.
What is the InChIKey of [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is MXNASNCHEKINRG-CNDFZSMGSA-N. The full InChI is InChI=1S/C23H23F6N7O6/c1-8-4-14(37)35(16(8)38)6-12-15-20(34-18(30)33-15)21(40,41)13(7-36(20)19(31)32-12)42-17(39)10-5-9(22(24,25)26)2-3-11(10)23(27,28)29/h2-3,5,8,12-13,15,40-41H,4,6-7H2,1H3,(H2,31,32)(H3,30,33,34)/t8?,12?,13?,15-,20-/m0/s1.
What are the key properties of [(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-9-yl] 2,5-bis(trifluoromethyl)benzoate?
[(3aS,10aS)-2,6-diamino-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-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 607.47 g/mol, XLogP of -0.68, 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-10,10-dihydroxy-4-[(3-methyl-2,5-dioxopyrrolidin-1-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 130334944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).