tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate

C17H19N5O5 — CID 166645589

IUPACtert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate
SMILESC#C[C@@]1(O)[C@H](O)C(=C)O[C@H]1n1cnc2c(NC(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C17H19N5O5/c1-6-17(25)11(23)9(2)26-14(17)22-8-20-10-12(18-7-19-13(10)22)21-15(24)27-16(3,4)5/h1,7-8,11,14,23,25H,2H2,3-5H3,(H,18,19,21,24)/t11-,14-,17-/m1/s1
InChIKeyKOUFPIXHQSZZMR-JDSLSITLSA-N
MW373.37 g/mol
LogP0.94
Rot. Bonds2

About tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate

tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate (PubChem CID 166645589) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate
PubChem CID166645589
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Nametert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate
SMILESC#C[C@@]1(O)[C@H](O)C(=C)O[C@H]1n1cnc2c(NC(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C17H19N5O5/c1-6-17(25)11(23)9(2)26-14(17)22-8-20-10-12(18-7-19-13(10)22)21-15(24)27-16(3,4)5/h1,7-8,11,14,23,25H,2H2,3-5H3,(H,18,19,21,24)/t11-,14-,17-/m1/s1
InChIKeyKOUFPIXHQSZZMR-JDSLSITLSA-N
XLogP0.94
TPSA131.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[9-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]carbamate
CID 138675370
[(2R,3S,4S,5R)-3-ethynyl-5-fluoro-5-(iodomethyl)-4-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl] acetate
CID 162062552
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 11560506
(2S)-2-[4-ethynyl-2-fluoro-4-hydroxy-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]oxolan-3-yl]dodecanoic acid
CID 134249241
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
(2R,3R,4S)-3-ethynyl-2-[5-fluoro-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-5-methylideneoxolane-3,4-diol
CID 138675396
tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
tert-butyl N-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[methyl(methylsulfonyl)amino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 165065183
tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate
CID 161349148
1-[9-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea
CID 46877243
[4-[[(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]-3-hydroxyoxolan-2-yl]methyl]-5-methyl-2-oxo-1,3-dioxolan-4-yl] methyl carbonate
CID 164575430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate (CID 166645589) is tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate is C#C[C@@]1(O)[C@H](O)C(=C)O[C@H]1n1cnc2c(NC(=O)OC(C)(C)C)ncnc21.
What is the InChIKey of tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate?
The InChIKey is KOUFPIXHQSZZMR-JDSLSITLSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-6-17(25)11(23)9(2)26-14(17)22-8-20-10-12(18-7-19-13(10)22)21-15(24)27-16(3,4)5/h1,7-8,11,14,23,25H,2H2,3-5H3,(H,18,19,21,24)/t11-,14-,17-/m1/s1.
What are the key properties of tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate?
tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate has a molecular weight of 373.37 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(2R,3R,4S)-3-ethynyl-3,4-dihydroxy-5-methylideneoxolan-2-yl]purin-6-yl]carbamate is sourced from PubChem (CID 166645589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).