[6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone

C23H36N6O4 — CID 67314404

IUPAC[6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone
SMILESCCC[C@H](C)Oc1nc(N)c2nc(OC)n(C(=O)C3NCCC3C3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C23H36N6O4/c1-6-7-13(2)33-21-27-18(24)17-19(28-21)29(22(26-17)31-5)20(30)16-15(8-10-25-16)14-9-11-32-23(3,4)12-14/h13-16,25H,6-12H2,1-5H3,(H2,24,27,28)/t13-,14?,15?,16?/m0/s1
InChIKeyRVMKOTXBRZTOEZ-CUUNVARJSA-N
MW460.58 g/mol
LogP2.81
Rot. Bonds7

About [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone

[6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone (PubChem CID 67314404) has the molecular formula C23H36N6O4 and a molecular weight of 460.58 g/mol. Its IUPAC name is [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone
PubChem CID67314404
Molecular FormulaC23H36N6O4
Molecular Weight460.58 g/mol
Exact Mass460.28
IUPAC Name[6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone
SMILESCCC[C@H](C)Oc1nc(N)c2nc(OC)n(C(=O)C3NCCC3C3CCOC(C)(C)C3)c2n1
InChIInChI=1S/C23H36N6O4/c1-6-7-13(2)33-21-27-18(24)17-19(28-21)29(22(26-17)31-5)20(30)16-15(8-10-25-16)14-9-11-32-23(3,4)12-14/h13-16,25H,6-12H2,1-5H3,(H2,24,27,28)/t13-,14?,15?,16?/m0/s1
InChIKeyRVMKOTXBRZTOEZ-CUUNVARJSA-N
XLogP2.81
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone?
The IUPAC name of [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone (CID 67314404) is [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone.
What is the SMILES notation for [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone?
The canonical SMILES for [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone is CCC[C@H](C)Oc1nc(N)c2nc(OC)n(C(=O)C3NCCC3C3CCOC(C)(C)C3)c2n1.
What is the InChIKey of [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone?
The InChIKey is RVMKOTXBRZTOEZ-CUUNVARJSA-N. The full InChI is InChI=1S/C23H36N6O4/c1-6-7-13(2)33-21-27-18(24)17-19(28-21)29(22(26-17)31-5)20(30)16-15(8-10-25-16)14-9-11-32-23(3,4)12-14/h13-16,25H,6-12H2,1-5H3,(H2,24,27,28)/t13-,14?,15?,16?/m0/s1.
What are the key properties of [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone?
[6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone has a molecular weight of 460.58 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-8-methoxy-2-[(2S)-pentan-2-yl]oxypurin-9-yl]-[3-(2,2-dimethyloxan-4-yl)pyrrolidin-2-yl]methanone is sourced from PubChem (CID 67314404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).