1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate

C10H12ClN5O2 — CID 3011668

IUPAC1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C10H12ClN5O2/c1-5(18-6(2)17)3-16-4-13-7-8(11)14-10(12)15-9(7)16/h4-5H,3H2,1-2H3,(H2,12,14,15)
InChIKeyOOXBNTPWXYVGNN-UHFFFAOYSA-N
MW269.69 g/mol
LogP1.01
Rot. Bonds3

About 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate

1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate (PubChem CID 3011668) has the molecular formula C10H12ClN5O2 and a molecular weight of 269.69 g/mol. Its IUPAC name is 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate
PubChem CID3011668
Molecular FormulaC10H12ClN5O2
Molecular Weight269.69 g/mol
Exact Mass269.07
IUPAC Name1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)Cn1cnc2c(Cl)nc(N)nc21
InChIInChI=1S/C10H12ClN5O2/c1-5(18-6(2)17)3-16-4-13-7-8(11)14-10(12)15-9(7)16/h4-5H,3H2,1-2H3,(H2,12,14,15)
InChIKeyOOXBNTPWXYVGNN-UHFFFAOYSA-N
XLogP1.01
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

9-(2-Hydroxypropyl)adenine, (R)-
CID 445211
9-(2-Hydroxypropyl)adenine
CID 1942
2-Amino-6-chloro-9H-purine-9-acetic acid
CID 4192833
S-9-(2-hydroxypropyl)adenine
CID 445210
2-Amino-6-chloro-9-[2-(phosphonomethoxy)ethyl]purine
CID 472209
disodium;9-[(2R)-2-(dioxidophosphinothioylmethoxy)propyl]purin-6-amine
CID 54772036
1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate
CID 9949313
6-Chloro famciclovir
CID 10155164
(2S,3R)-3-(6-aminopurin-9-yl)-4-butoxybutan-2-ol
CID 10779057
[(2R,4R)-4-(2-amino-6-chloropurin-7-yl)-1,3-dioxolan-2-yl]methanol
CID 44347569
9-(1-Aminopropan-2-yloxymethyl)purin-6-amine;hydrochloride
CID 44531599
9-[2-(2,6-dimethylmorpholino)ethyl]-9H-purin-6-amine
CID 2814988

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate?
The IUPAC name of 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate (CID 3011668) is 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate?
The canonical SMILES for 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate is CC(=O)OC(C)Cn1cnc2c(Cl)nc(N)nc21.
What is the InChIKey of 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate?
The InChIKey is OOXBNTPWXYVGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5O2/c1-5(18-6(2)17)3-16-4-13-7-8(11)14-10(12)15-9(7)16/h4-5H,3H2,1-2H3,(H2,12,14,15).
What are the key properties of 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate?
1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate has a molecular weight of 269.69 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-chloropurin-9-yl)propan-2-yl acetate is sourced from PubChem (CID 3011668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).