ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate

C13H17N5O5 — CID 51035118

IUPACethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CO)OC(n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C13H17N5O5/c1-2-22-13(21)7-6(3-19)23-12(9(7)20)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,12,19-20H,2-3H2,1H3,(H2,14,15,16)/t6-,7-,9-,12?/m1/s1
InChIKeyLXENFASFTIVPTQ-XWTKCKDOSA-N
MW323.31 g/mol
LogP-1.16
Rot. Bonds4

About ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate

ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate (PubChem CID 51035118) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
PubChem CID51035118
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Nameethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CO)OC(n2cnc3c(N)ncnc32)[C@@H]1O
InChIInChI=1S/C13H17N5O5/c1-2-22-13(21)7-6(3-19)23-12(9(7)20)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,12,19-20H,2-3H2,1H3,(H2,14,15,16)/t6-,7-,9-,12?/m1/s1
InChIKeyLXENFASFTIVPTQ-XWTKCKDOSA-N
XLogP-1.16
TPSA145.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 68808455
(2R,3R,4R,5S)-4-amino-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 12800105
N-[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyacetamide
CID 91120567

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate (CID 51035118) is ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate is CCOC(=O)[C@@H]1[C@@H](CO)OC(n2cnc3c(N)ncnc32)[C@@H]1O.
What is the InChIKey of ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
The InChIKey is LXENFASFTIVPTQ-XWTKCKDOSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-2-22-13(21)7-6(3-19)23-12(9(7)20)18-5-17-8-10(14)15-4-16-11(8)18/h4-7,9,12,19-20H,2-3H2,1H3,(H2,14,15,16)/t6-,7-,9-,12?/m1/s1.
What are the key properties of ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate?
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate has a molecular weight of 323.31 g/mol, XLogP of -1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate is sourced from PubChem (CID 51035118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).