1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate

C20H28N6O6 — CID 135503955

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O6/c1-10(2)15(27)23-18-22-14-13(16(28)24-18)21-9-26(14)11-7-12(17(29)31-6)25(8-11)19(30)32-20(3,4)5/h9-12H,7-8H2,1-6H3,(H2,22,23,24,27,28)/t11-,12-/m0/s1
InChIKeyHWGJFOQNVFPEMF-RYUDHWBXSA-N
MW448.48 g/mol
LogP1.44
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 135503955) has the molecular formula C20H28N6O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID135503955
Molecular FormulaC20H28N6O6
Molecular Weight448.48 g/mol
Exact Mass448.21
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N6O6/c1-10(2)15(27)23-18-22-14-13(16(28)24-18)21-9-26(14)11-7-12(17(29)31-6)25(8-11)19(30)32-20(3,4)5/h9-12H,7-8H2,1-6H3,(H2,22,23,24,27,28)/t11-,12-/m0/s1
InChIKeyHWGJFOQNVFPEMF-RYUDHWBXSA-N
XLogP1.44
TPSA148.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate (CID 135503955) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is HWGJFOQNVFPEMF-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H28N6O6/c1-10(2)15(27)23-18-22-14-13(16(28)24-18)21-9-26(14)11-7-12(17(29)31-6)25(8-11)19(30)32-20(3,4)5/h9-12H,7-8H2,1-6H3,(H2,22,23,24,27,28)/t11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 448.48 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135503955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).