[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate

C19H25N5O6 — CID 162078138

IUPAC[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H25N5O6/c1-4-13-14(28-9(2)25)15(29-10(3)26)17(30-13)24-16-12(7-21-18(20)22-16)23(19(24)27)8-11-5-6-11/h7,11,13-15,17H,4-6,8H2,1-3H3,(H2,20,21,22)/t13-,14+,15-,17-/m1/s1
InChIKeyZGJKMPJYNOVBCX-JYYAWHABSA-N
MW419.44 g/mol
LogP0.76
Rot. Bonds6

About [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate

[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate (PubChem CID 162078138) has the molecular formula C19H25N5O6 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
PubChem CID162078138
Molecular FormulaC19H25N5O6
Molecular Weight419.44 g/mol
Exact Mass419.18
IUPAC Name[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H25N5O6/c1-4-13-14(28-9(2)25)15(29-10(3)26)17(30-13)24-16-12(7-21-18(20)22-16)23(19(24)27)8-11-5-6-11/h7,11,13-15,17H,4-6,8H2,1-3H3,(H2,20,21,22)/t13-,14+,15-,17-/m1/s1
InChIKeyZGJKMPJYNOVBCX-JYYAWHABSA-N
XLogP0.76
TPSA140.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3S,4R,5R)-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 175100174
[(2R,3R,4S,5R)-4-acetyloxy-5-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-3-fluorooxolan-2-yl]methyl acetate
CID 153282955
[(2R,3S,4R,5R)-5-acetyloxy-2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)-4-fluorooxolan-3-yl] acetate
CID 175104038
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(4,4,4-trifluorobutyl)purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283024
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-(methylsulfanylmethyl)-8-oxopurin-9-yl]-3-fluorooxolan-2-yl] propanoate
CID 175100528
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(4-methoxyphenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283030
[2-(2-amino-8-oxo-7-prop-2-ynylpurin-9-yl)oxolan-3-yl] acetate
CID 175808764
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]purin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153282964
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(1-methylpyrazol-3-yl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100761
methyl 2-[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-8-oxo-7-(thiophen-3-ylmethyl)purin-9-yl]-3-fluorooxolan-2-yl]acetate
CID 175100779
[(2R,3R,4S,5R)-4-acetyloxy-5-[2-amino-7-[(3-cyanophenyl)methyl]-8-oxopurin-9-yl]-3-fluorooxolan-2-yl]methyl acetate
CID 153283052
ethyl 1-[[9-[(2R,3R,5S)-3-acetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-2-amino-8-oxopurin-7-yl]methyl]cyclopropane-1-carboxylate
CID 150735415

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate (CID 162078138) is [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2c(=O)n(CC3CC3)c3cnc(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate?
The InChIKey is ZGJKMPJYNOVBCX-JYYAWHABSA-N. The full InChI is InChI=1S/C19H25N5O6/c1-4-13-14(28-9(2)25)15(29-10(3)26)17(30-13)24-16-12(7-21-18(20)22-16)23(19(24)27)8-11-5-6-11/h7,11,13-15,17H,4-6,8H2,1-3H3,(H2,20,21,22)/t13-,14+,15-,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate?
[(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate has a molecular weight of 419.44 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-acetyloxy-5-[2-amino-7-(cyclopropylmethyl)-8-oxopurin-9-yl]-2-ethyloxolan-3-yl] acetate is sourced from PubChem (CID 162078138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).