ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate

C12H15N5O5 — CID 92526208

IUPACethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O5/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t6-,7-,8-,11-/m0/s1
InChIKeyIHTXJAFDKUQWOX-UGYAYLCHSA-N
MW309.28 g/mol
LogP-1.41
Rot. Bonds3

About ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate

ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate (PubChem CID 92526208) has the molecular formula C12H15N5O5 and a molecular weight of 309.28 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
PubChem CID92526208
Molecular FormulaC12H15N5O5
Molecular Weight309.28 g/mol
Exact Mass309.11
IUPAC Nameethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15N5O5/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t6-,7-,8-,11-/m0/s1
InChIKeyIHTXJAFDKUQWOX-UGYAYLCHSA-N
XLogP-1.41
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethoxy-3,4-dihydroxyoxolane-2-carboxamide
CID 10734748
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 7264462
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 72641180
(2S,3S,4S,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 7068779
(2S,3S,4S,5R,6R)-6-(6-aminopurin-9-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131852589
(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-N,N-dimethyloxolane-2-carboxamide
CID 21128963
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methanone
CID 69380203
ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
CID 71045729
methyl (2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolane-2-carboxylate
CID 164788451
5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carbothioamide
CID 14157149
(2S,3S,4R)-5-(6-aminopurin-9-yl)-N-dodecyl-3,4-dihydroxyoxolane-2-carboxamide
CID 46875266

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate (CID 92526208) is ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate is CCOC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate?
The InChIKey is IHTXJAFDKUQWOX-UGYAYLCHSA-N. The full InChI is InChI=1S/C12H15N5O5/c1-2-21-12(20)8-6(18)7(19)11(22-8)17-4-16-5-9(13)14-3-15-10(5)17/h3-4,6-8,11,18-19H,2H2,1H3,(H2,13,14,15)/t6-,7-,8-,11-/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate?
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate has a molecular weight of 309.28 g/mol, XLogP of -1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate is sourced from PubChem (CID 92526208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).