[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate

C21H31N5O6 — CID 69261107

IUPAC[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCC1CC1(COC(=O)OCC(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C21H31N5O6/c1-13(2)7-29-19(27)31-9-15-5-21(15,11-32-20(28)30-8-14(3)4)10-26-12-24-16-6-23-18(22)25-17(16)26/h6,12-15H,5,7-11H2,1-4H3,(H2,22,23,25)
InChIKeyHMNSLNDRKKWZRI-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.03
Rot. Bonds10

About [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate

[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate (PubChem CID 69261107) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate
PubChem CID69261107
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OCC1CC1(COC(=O)OCC(C)C)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C21H31N5O6/c1-13(2)7-29-19(27)31-9-15-5-21(15,11-32-20(28)30-8-14(3)4)10-26-12-24-16-6-23-18(22)25-17(16)26/h6,12-15H,5,7-11H2,1-4H3,(H2,22,23,25)
InChIKeyHMNSLNDRKKWZRI-UHFFFAOYSA-N
XLogP3.03
TPSA140.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate?
The IUPAC name of [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate (CID 69261107) is [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate?
The canonical SMILES for [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate is CC(C)COC(=O)OCC1CC1(COC(=O)OCC(C)C)Cn1cnc2cnc(N)nc21.
What is the InChIKey of [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate?
The InChIKey is HMNSLNDRKKWZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-13(2)7-29-19(27)31-9-15-5-21(15,11-32-20(28)30-8-14(3)4)10-26-12-24-16-6-23-18(22)25-17(16)26/h6,12-15H,5,7-11H2,1-4H3,(H2,22,23,25).
What are the key properties of [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate?
[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate has a molecular weight of 449.51 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 69261107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).