1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one

C14H21N5O4 — CID 166015451

IUPAC1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one
SMILESCC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)[C@@H](OCC(C)=O)C1O
InChIInChI=1S/C14H21N5O4/c1-3-8-10(21)11(22-4-7(2)20)14(23-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-6,8-11,13-14,21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9?,10?,11+,13?,14-/m1/s1
InChIKeyAXQDVGQRHGDTKO-ZSASPRSISA-N
MW323.35 g/mol
LogP-1.11
Rot. Bonds5

About 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one

1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one (PubChem CID 166015451) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one
PubChem CID166015451
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one
SMILESCC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)[C@@H](OCC(C)=O)C1O
InChIInChI=1S/C14H21N5O4/c1-3-8-10(21)11(22-4-7(2)20)14(23-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-6,8-11,13-14,21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9?,10?,11+,13?,14-/m1/s1
InChIKeyAXQDVGQRHGDTKO-ZSASPRSISA-N
XLogP-1.11
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one with MolForge

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Related Compounds

(2R,4S,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-2-ethyl-4-nonoxyoxolan-3-ol
CID 166015426
ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate
CID 166015435
(2R,3R,4S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11254204
(2R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 163795890
[(2R,3R,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methanol
CID 10720127
N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide
CID 166015497
9-[(3aR,4R,6R,6aR)-6-[(dimethylamino)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4,5-dihydropurin-6-amine
CID 10806793
8,17-bis(6-amino-4,5-dihydropurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 140744134
(2R,3R,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[(2S,3R,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5R)-2-ethyl-4-fluoro-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolan-2-yl]methanol;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-4,5-dihydropurin-6-amine;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]-4,5-dihydro-1H-purin-6-imine;[(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolan-2-yl]methanol;(2S,3R,4R,5R)-4-fluoro-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolane-2-carbaldehyde;[(2S,3R,4R,5R)-4-fluoro-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolan-2-yl]methanol;methane
CID 159595587
1-[(2R,3S,5R)-3-(aminomethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 126550157
(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 124794322
2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
CID 166776153

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one?
The IUPAC name of 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one (CID 166015451) is 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one.
What is the SMILES notation for 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one?
The canonical SMILES for 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one is CC[C@H]1O[C@@H](N2C=NC3C(N)=NC=NC32)[C@@H](OCC(C)=O)C1O.
What is the InChIKey of 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one?
The InChIKey is AXQDVGQRHGDTKO-ZSASPRSISA-N. The full InChI is InChI=1S/C14H21N5O4/c1-3-8-10(21)11(22-4-7(2)20)14(23-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-6,8-11,13-14,21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9?,10?,11+,13?,14-/m1/s1.
What are the key properties of 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one?
1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one has a molecular weight of 323.35 g/mol, XLogP of -1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one is sourced from PubChem (CID 166015451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).