6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate

C17H23N5O4 — CID 171061856

IUPAC6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C17H23N5O4/c1-2-13(23)25-9-5-3-4-6-10-26-14(24)7-8-22-12-21-15-16(18)19-11-20-17(15)22/h2,11-12H,1,3-10H2,(H2,18,19,20)
InChIKeyUWQUZMUYVRUWSN-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.63
Rot. Bonds11

About 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate

6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate (PubChem CID 171061856) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
PubChem CID171061856
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCn1cnc2c(N)ncnc21
InChIInChI=1S/C17H23N5O4/c1-2-13(23)25-9-5-3-4-6-10-26-14(24)7-8-22-12-21-15-16(18)19-11-20-17(15)22/h2,11-12H,1,3-10H2,(H2,18,19,20)
InChIKeyUWQUZMUYVRUWSN-UHFFFAOYSA-N
XLogP1.63
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-[11-[3-(6-aminopurin-9-yl)propanoyloxy]undecyldisulfanyl]undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101017253
11-(11-hydroxyundecyldisulfanyl)undecyl 3-(6-aminopurin-9-yl)propanoate
CID 101015764
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
9-nonylpurin-6-amine
CID 3816519
9-(10-bromodecyl)purin-6-amine
CID 10831944
2-(6-aminopurin-9-yl)ethoxymethyl-octadecanoyloxyphosphinous acid
CID 135302954
9-[2-[2-(6-aminopurin-9-yl)ethoxy-methylphosphoryl]oxyethyl]purin-6-amine
CID 175273885
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249
N-(2-aminoethyl)-3-(6-aminopurin-9-yl)propanamide
CID 2755806
[4-[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]phenyl] 5-[4-(4-cyanophenyl)phenoxy]pentanoate
CID 102383764
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
CID 70306158
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate (CID 171061856) is 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate is C=CC(=O)OCCCCCCOC(=O)CCn1cnc2c(N)ncnc21.
What is the InChIKey of 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate?
The InChIKey is UWQUZMUYVRUWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-2-13(23)25-9-5-3-4-6-10-26-14(24)7-8-22-12-21-15-16(18)19-11-20-17(15)22/h2,11-12H,1,3-10H2,(H2,18,19,20).
What are the key properties of 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate?
6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate has a molecular weight of 361.40 g/mol, XLogP of 1.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 3-(6-aminopurin-9-yl)propanoate is sourced from PubChem (CID 171061856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).