2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid

C11H13N5O4 — CID 163729575

IUPAC2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid
SMILESCC(=O)OC(CCn1cnc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C11H13N5O4/c1-6(17)20-7(11(18)19)2-3-16-5-15-8-9(12)13-4-14-10(8)16/h4-5,7H,2-3H2,1H3,(H,18,19)(H2,12,13,14)
InChIKeyKYLOLBHAXAFIQI-UHFFFAOYSA-N
MW279.26 g/mol
LogP-0.19
Rot. Bonds5

About 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid

2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid (PubChem CID 163729575) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid.

Molecular Properties

Compound Name2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid
PubChem CID163729575
Molecular FormulaC11H13N5O4
Molecular Weight279.26 g/mol
Exact Mass279.10
IUPAC Name2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid
SMILESCC(=O)OC(CCn1cnc2c(N)ncnc21)C(=O)O
InChIInChI=1S/C11H13N5O4/c1-6(17)20-7(11(18)19)2-3-16-5-15-8-9(12)13-4-14-10(8)16/h4-5,7H,2-3H2,1H3,(H,18,19)(H2,12,13,14)
InChIKeyKYLOLBHAXAFIQI-UHFFFAOYSA-N
XLogP-0.19
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562
1-(6-aminopurin-9-yl)propan-2-one
CID 14258026
2-[2-(6-aminopurin-9-yl)ethoxy]-2-diethylphosphanylacetic acid
CID 141002966
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
4-(6-aminopurin-9-yl)-2-methylbutan-2-ol
CID 79360393
9-nonylpurin-6-amine
CID 3816519
(6-aminopurin-9-yl) acetate
CID 57119110
4-(6-aminopurin-9-yl)-N-methylbutanamide
CID 63891255
3-(6-aminopurin-9-yl)-1-hexadecoxypropan-1-ol
CID 70306158
(2R)-2-amino-3-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfanyl]propanoic acid
CID 102020867
1-(6-aminopurin-9-yl)ethanone
CID 56662952
2-(6-aminopurin-9-yl)ethylazanium
CID 5248631

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid?
The IUPAC name of 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid (CID 163729575) is 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid.
What is the SMILES notation for 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid?
The canonical SMILES for 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid is CC(=O)OC(CCn1cnc2c(N)ncnc21)C(=O)O.
What is the InChIKey of 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid?
The InChIKey is KYLOLBHAXAFIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-6(17)20-7(11(18)19)2-3-16-5-15-8-9(12)13-4-14-10(8)16/h4-5,7H,2-3H2,1H3,(H,18,19)(H2,12,13,14).
What are the key properties of 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid?
2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid has a molecular weight of 279.26 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-4-(6-aminopurin-9-yl)butanoic acid is sourced from PubChem (CID 163729575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).