[2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate

C14H17Cl2N5O4 — CID 11025564

IUPAC[2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1c(Cl)nc2c(Cl)nc(N)nc21)COC(C)=O
InChIInChI=1S/C14H17Cl2N5O4/c1-7(22)24-5-9(6-25-8(2)23)3-4-21-12-10(18-13(21)16)11(15)19-14(17)20-12/h9H,3-6H2,1-2H3,(H2,17,19,20)
InChIKeyNWNVMRSMXNPLCO-UHFFFAOYSA-N
MW390.23 g/mol
LogP1.85
Rot. Bonds7

About [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate

[2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate (PubChem CID 11025564) has the molecular formula C14H17Cl2N5O4 and a molecular weight of 390.23 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate
PubChem CID11025564
Molecular FormulaC14H17Cl2N5O4
Molecular Weight390.23 g/mol
Exact Mass389.07
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate
SMILESCC(=O)OCC(CCn1c(Cl)nc2c(Cl)nc(N)nc21)COC(C)=O
InChIInChI=1S/C14H17Cl2N5O4/c1-7(22)24-5-9(6-25-8(2)23)3-4-21-12-10(18-13(21)16)11(15)19-14(17)20-12/h9H,3-6H2,1-2H3,(H2,17,19,20)
InChIKeyNWNVMRSMXNPLCO-UHFFFAOYSA-N
XLogP1.85
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate (CID 11025564) is [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate is CC(=O)OCC(CCn1c(Cl)nc2c(Cl)nc(N)nc21)COC(C)=O.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate?
The InChIKey is NWNVMRSMXNPLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5O4/c1-7(22)24-5-9(6-25-8(2)23)3-4-21-12-10(18-13(21)16)11(15)19-14(17)20-12/h9H,3-6H2,1-2H3,(H2,17,19,20).
What are the key properties of [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate?
[2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate has a molecular weight of 390.23 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-amino-6,8-dichloropurin-9-yl)butyl] acetate is sourced from PubChem (CID 11025564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).