[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate

C16H16FN5O6 — CID 135980239

IUPAC[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate
SMILESC#CC1(F)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H16FN5O6/c1-4-16(17)11(27-8(3)24)9(5-26-7(2)23)28-14(16)22-6-19-10-12(22)20-15(18)21-13(10)25/h1,6,9,11,14H,5H2,2-3H3,(H3,18,20,21,25)/t9-,11+,14-,16?/m1/s1
InChIKeyVHEOAVJEUYOOCA-OTPNLDJCSA-N
MW393.33 g/mol
LogP-0.56
Rot. Bonds4

About [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate (PubChem CID 135980239) has the molecular formula C16H16FN5O6 and a molecular weight of 393.33 g/mol. Its IUPAC name is [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate
PubChem CID135980239
Molecular FormulaC16H16FN5O6
Molecular Weight393.33 g/mol
Exact Mass393.11
IUPAC Name[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate
SMILESC#CC1(F)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H16FN5O6/c1-4-16(17)11(27-8(3)24)9(5-26-7(2)23)28-14(16)22-6-19-10-12(22)20-15(18)21-13(10)25/h1,6,9,11,14H,5H2,2-3H3,(H3,18,20,21,25)/t9-,11+,14-,16?/m1/s1
InChIKeyVHEOAVJEUYOOCA-OTPNLDJCSA-N
XLogP-0.56
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2S,3R,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 136842941
2-amino-9-[(2R,3R,4R,5R)-3-fluoro-3-hydroxy-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-1H-purin-6-one
CID 163283558
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
2-amino-9-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 136641586
2-amino-9-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 137141133
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
2-amino-9-[(2R,3S,4S,5S)-3-ethynyl-4,5-difluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136981818
[(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 136593645
[(2R,3S,5R)-3,4-diacetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl benzoate
CID 135978131
2-amino-9-[(2R,3R,4R,5R)-3-(fluoromethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135515414
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
CID 135794693

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate (CID 135980239) is [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate is C#CC1(F)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate?
The InChIKey is VHEOAVJEUYOOCA-OTPNLDJCSA-N. The full InChI is InChI=1S/C16H16FN5O6/c1-4-16(17)11(27-8(3)24)9(5-26-7(2)23)28-14(16)22-6-19-10-12(22)20-15(18)21-13(10)25/h1,6,9,11,14H,5H2,2-3H3,(H3,18,20,21,25)/t9-,11+,14-,16?/m1/s1.
What are the key properties of [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate has a molecular weight of 393.33 g/mol, XLogP of -0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-fluorooxolan-2-yl]methyl acetate is sourced from PubChem (CID 135980239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).