ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate

C14H20N6O5 — CID 71045729

IUPACethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
SMILESCCOC(=O)CNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C14H20N6O5/c1-2-24-8(21)4-16-3-7-10(22)11(23)14(25-7)20-6-19-9-12(15)17-5-18-13(9)20/h5-7,10-11,14,16,22-23H,2-4H2,1H3,(H2,15,17,18)/t7-,10?,11?,14-/m1/s1
InChIKeySKLSSXBJPOTVIT-HEGKAKHOSA-N
MW352.35 g/mol
LogP-1.82
Rot. Bonds6

About ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate

ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate (PubChem CID 71045729) has the molecular formula C14H20N6O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
PubChem CID71045729
Molecular FormulaC14H20N6O5
Molecular Weight352.35 g/mol
Exact Mass352.15
IUPAC Nameethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
SMILESCCOC(=O)CNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C14H20N6O5/c1-2-24-8(21)4-16-3-7-10(22)11(23)14(25-7)20-6-19-9-12(15)17-5-18-13(9)20/h5-7,10-11,14,16,22-23H,2-4H2,1H3,(H2,15,17,18)/t7-,10?,11?,14-/m1/s1
InChIKeySKLSSXBJPOTVIT-HEGKAKHOSA-N
XLogP-1.82
TPSA157.64 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.35
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]acetate
CID 131858771
2-[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 66601547
ethyl (2S,3S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxylate
CID 92526208
2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]-N-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 141378319
(3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[3-(methylamino)propylamino]methyl]oxolane-3,4-diol
CID 46876256
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
(Z)-2-amino-5-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]pent-3-enoic acid
CID 67763217
ethyl (2S,3S,4R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carboxylate
CID 51035118
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(3-hydroxyprop-2-enylamino)methyl]oxolane-3,4-diol
CID 70504483
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]oxolane-3,4-diol
CID 46902122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate?
The IUPAC name of ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate (CID 71045729) is ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate?
The canonical SMILES for ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate is CCOC(=O)CNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate?
The InChIKey is SKLSSXBJPOTVIT-HEGKAKHOSA-N. The full InChI is InChI=1S/C14H20N6O5/c1-2-24-8(21)4-16-3-7-10(22)11(23)14(25-7)20-6-19-9-12(15)17-5-18-13(9)20/h5-7,10-11,14,16,22-23H,2-4H2,1H3,(H2,15,17,18)/t7-,10?,11?,14-/m1/s1.
What are the key properties of ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate?
ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate has a molecular weight of 352.35 g/mol, XLogP of -1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate is sourced from PubChem (CID 71045729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).