[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate

C19H22N4O6 — CID 158034010

IUPAC[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate
SMILESC#CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CC)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22N4O6/c1-6-8-26-18-14-17(21-10(3)22-18)23(9-20-14)19-16(28-12(5)25)15(27-11(4)24)13(7-2)29-19/h1,9,13,15-16,19H,7-8H2,2-5H3/t13-,15+,16?,19-/m1/s1
InChIKeyFHNHCRMQGCEOTO-VXSJHCPZSA-N
MW402.41 g/mol
LogP1.32
Rot. Bonds6

About [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate (PubChem CID 158034010) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate
PubChem CID158034010
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate
SMILESC#CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CC)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C19H22N4O6/c1-6-8-26-18-14-17(21-10(3)22-18)23(9-20-14)19-16(28-12(5)25)15(27-11(4)24)13(7-2)29-19/h1,9,13,15-16,19H,7-8H2,2-5H3/t13-,15+,16?,19-/m1/s1
InChIKeyFHNHCRMQGCEOTO-VXSJHCPZSA-N
XLogP1.32
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-2-ethyloxolan-3-yl] acetate
CID 121443516
[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 136994610
[(3R,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 134235475
[(2R,3R,4R,5R)-2-(5,7-dichloroimidazo[4,5-b]pyridin-3-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 130438335
[(2R,5R)-3,4-diacetyloxy-5-(2-bromo-6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 89143012
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2-amino-6-chloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 10788628
[(2S,3S,4S,5S)-3,4-diacetyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl acetate
CID 87921820
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R)-4-acetyloxy-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 135870977
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(ethylamino)-2-iodopurin-9-yl]oxolan-2-yl]methyl acetate
CID 87730935

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate (CID 158034010) is [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate is C#CCOc1nc(C)nc2c1ncn2[C@@H]1O[C@H](CC)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate?
The InChIKey is FHNHCRMQGCEOTO-VXSJHCPZSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-6-8-26-18-14-17(21-10(3)22-18)23(9-20-14)19-16(28-12(5)25)15(27-11(4)24)13(7-2)29-19/h1,9,13,15-16,19H,7-8H2,2-5H3/t13-,15+,16?,19-/m1/s1.
What are the key properties of [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate?
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate has a molecular weight of 402.41 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-4-acetyloxy-2-ethyl-5-(2-methyl-6-prop-2-ynoxypurin-9-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 158034010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).