[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate

C18H25N5O6 — CID 22840750

IUPAC[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate
SMILESCCCC(=O)OC(C(=O)CCC)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25N5O6/c1-3-5-9(24)14(28-10(25)6-4-2)15-12(26)13(27)18(29-15)23-8-22-11-16(19)20-7-21-17(11)23/h7-8,12-15,18,26-27H,3-6H2,1-2H3,(H2,19,20,21)/t12-,13+,14?,15-,18+/m0/s1
InChIKeyDAVKDGKQIJMTFW-NZQYRGBVSA-N
MW407.43 g/mol
LogP0.11
Rot. Bonds8

About [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate

[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate (PubChem CID 22840750) has the molecular formula C18H25N5O6 and a molecular weight of 407.43 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate.

Molecular Properties

Compound Name[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate
PubChem CID22840750
Molecular FormulaC18H25N5O6
Molecular Weight407.43 g/mol
Exact Mass407.18
IUPAC Name[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate
SMILESCCCC(=O)OC(C(=O)CCC)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H25N5O6/c1-3-5-9(24)14(28-10(25)6-4-2)15-12(26)13(27)18(29-15)23-8-22-11-16(19)20-7-21-17(11)23/h7-8,12-15,18,26-27H,3-6H2,1-2H3,(H2,19,20,21)/t12-,13+,14?,15-,18+/m0/s1
InChIKeyDAVKDGKQIJMTFW-NZQYRGBVSA-N
XLogP0.11
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
prop-2-ynyl 2-[(2S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 57041525
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
CID 54307650
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-N-prop-2-ynylacetamide
CID 88820554
sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
CID 175500929
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate?
The IUPAC name of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate (CID 22840750) is [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate.
What is the SMILES notation for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate?
The canonical SMILES for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate is CCCC(=O)OC(C(=O)CCC)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate?
The InChIKey is DAVKDGKQIJMTFW-NZQYRGBVSA-N. The full InChI is InChI=1S/C18H25N5O6/c1-3-5-9(24)14(28-10(25)6-4-2)15-12(26)13(27)18(29-15)23-8-22-11-16(19)20-7-21-17(11)23/h7-8,12-15,18,26-27H,3-6H2,1-2H3,(H2,19,20,21)/t12-,13+,14?,15-,18+/m0/s1.
What are the key properties of [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate?
[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate has a molecular weight of 407.43 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxopentyl] butanoate is sourced from PubChem (CID 22840750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).