[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate

C18H27N5O6 — CID 136998534

IUPAC[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)OC1C(O)C(CO)OC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H27N5O6/c1-2-3-4-5-6-7-11(25)29-14-13(26)10(8-24)28-17(14)23-9-20-12-15(23)21-18(19)22-16(12)27/h9-10,13-14,17,24,26H,2-8H2,1H3,(H3,19,21,22,27)
InChIKeyAPHMYBFHRYMEFE-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.22
Rot. Bonds9

About [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate (PubChem CID 136998534) has the molecular formula C18H27N5O6 and a molecular weight of 409.44 g/mol. Its IUPAC name is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate.

Molecular Properties

Compound Name[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
PubChem CID136998534
Molecular FormulaC18H27N5O6
Molecular Weight409.44 g/mol
Exact Mass409.20
IUPAC Name[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate
SMILESCCCCCCCC(=O)OC1C(O)C(CO)OC1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H27N5O6/c1-2-3-4-5-6-7-11(25)29-14-13(26)10(8-24)28-17(14)23-9-20-12-15(23)21-18(19)22-16(12)27/h9-10,13-14,17,24,26H,2-8H2,1H3,(H3,19,21,22,27)
InChIKeyAPHMYBFHRYMEFE-UHFFFAOYSA-N
XLogP0.22
TPSA165.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 135440449
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-di(pentanoyloxy)oxolan-2-yl]methyl pentanoate
CID 136649608
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
3-[(2R,3R,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175544394
2-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-1H-purin-6-one;N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-nonoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158219078
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
CID 170845327
CID 170845327
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944

Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate?
The IUPAC name of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate (CID 136998534) is [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate.
What is the SMILES notation for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate?
The canonical SMILES for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate is CCCCCCCC(=O)OC1C(O)C(CO)OC1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate?
The InChIKey is APHMYBFHRYMEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O6/c1-2-3-4-5-6-7-11(25)29-14-13(26)10(8-24)28-17(14)23-9-20-12-15(23)21-18(19)22-16(12)27/h9-10,13-14,17,24,26H,2-8H2,1H3,(H3,19,21,22,27).
What are the key properties of [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate?
[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate has a molecular weight of 409.44 g/mol, XLogP of 0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] octanoate is sourced from PubChem (CID 136998534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).