2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate

C17H21Cl3N6O5 — CID 130335053

IUPAC2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate
SMILESC=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CCC(O)[C@]23N1
InChIInChI=1S/C17H21Cl3N6O5/c1-8-21-13-9(6-25-11(28)2-3-12(25)29)22-14(23-15(30)31-7-16(18,19)20)26-5-4-10(27)17(13,26)24-8/h9-10,13,21,24,27H,1-7H2,(H,22,23,30)/t9-,10?,13-,17+/m0/s1
InChIKeyIXANSXOSGLUGLS-LBKMEWHBSA-N
MW495.75 g/mol
LogP-0.23
Rot. Bonds3

About 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate

2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate (PubChem CID 130335053) has the molecular formula C17H21Cl3N6O5 and a molecular weight of 495.75 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate
PubChem CID130335053
Molecular FormulaC17H21Cl3N6O5
Molecular Weight495.75 g/mol
Exact Mass494.06
IUPAC Name2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate
SMILESC=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CCC(O)[C@]23N1
InChIInChI=1S/C17H21Cl3N6O5/c1-8-21-13-9(6-25-11(28)2-3-12(25)29)22-14(23-15(30)31-7-16(18,19)20)26-5-4-10(27)17(13,26)24-8/h9-10,13,21,24,27H,1-7H2,(H,22,23,30)/t9-,10?,13-,17+/m0/s1
InChIKeyIXANSXOSGLUGLS-LBKMEWHBSA-N
XLogP-0.23
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.75
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate (CID 130335053) is 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate is C=C1N[C@H]2[C@H](CN3C(=O)CCC3=O)N=C(NC(=O)OCC(Cl)(Cl)Cl)N3CCC(O)[C@]23N1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate?
The InChIKey is IXANSXOSGLUGLS-LBKMEWHBSA-N. The full InChI is InChI=1S/C17H21Cl3N6O5/c1-8-21-13-9(6-25-11(28)2-3-12(25)29)22-14(23-15(30)31-7-16(18,19)20)26-5-4-10(27)17(13,26)24-8/h9-10,13,21,24,27H,1-7H2,(H,22,23,30)/t9-,10?,13-,17+/m0/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate?
2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate has a molecular weight of 495.75 g/mol, XLogP of -0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(3aS,4S,10aS)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-10-hydroxy-2-methylidene-3,3a,4,8,9,10-hexahydro-1H-pyrrolo[1,2-c]purin-6-yl]carbamate is sourced from PubChem (CID 130335053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).