[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate

C53H70F2N10O17 — CID 167675410

IUPAC[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COC(=O)CCCC)COC(=O)CCCC)nc(F)nc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COC(=O)CCCC)COC(=O)CCCC)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C27H36FN5O8.C26H34FN5O9/c1-5-8-10-20(35)38-13-18(14-39-21(36)11-9-6-2)40-26(37)31-23-22-24(32-25(28)30-23)33(16-29-22)19-12-17(4)27(7-3,15-34)41-19;1-4-7-9-19(35)38-12-16(13-39-20(36)10-8-5-2)40-25(37)30-22-21-23(31-24(27)29-22)32(15-28-21)18-11-17(34)26(6-3,14-33)41-18/h3,16-19,34H,5-6,8-15H2,1-2,4H3,(H,30,31,32,37);3,15-18,33-34H,4-5,7-14H2,1-2H3,(H,29,30,31,37)/t17-,19+,27+;17-,18+,26+/m00/s1
InChIKeyUSWWJNZERQGUQY-ITRNLBCYSA-N
MW1157.19 g/mol
LogP5.26
Rot. Bonds28

About [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate

[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate (PubChem CID 167675410) has the molecular formula C53H70F2N10O17 and a molecular weight of 1157.19 g/mol. Its IUPAC name is [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate.

Molecular Properties

Compound Name[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
PubChem CID167675410
Molecular FormulaC53H70F2N10O17
Molecular Weight1157.19 g/mol
Exact Mass1156.49
IUPAC Name[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate
SMILESC#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COC(=O)CCCC)COC(=O)CCCC)nc(F)nc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COC(=O)CCCC)COC(=O)CCCC)nc(F)nc32)C[C@@H]1O
InChIInChI=1S/C27H36FN5O8.C26H34FN5O9/c1-5-8-10-20(35)38-13-18(14-39-21(36)11-9-6-2)40-26(37)31-23-22-24(32-25(28)30-23)33(16-29-22)19-12-17(4)27(7-3,15-34)41-19;1-4-7-9-19(35)38-12-16(13-39-20(36)10-8-5-2)40-25(37)30-22-21-23(31-24(27)29-22)32(15-28-21)18-11-17(34)26(6-3,14-33)41-18/h3,16-19,34H,5-6,8-15H2,1-2,4H3,(H,30,31,32,37);3,15-18,33-34H,4-5,7-14H2,1-2H3,(H,29,30,31,37)/t17-,19+,27+;17-,18+,26+/m00/s1
InChIKeyUSWWJNZERQGUQY-ITRNLBCYSA-N
XLogP5.26
TPSA348.21 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.19
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl N-[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamate
CID 155596836
(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;9-[(2R,4S,5R)-5-ethyl-5-ethynyl-4-methyloxolan-2-yl]-2-fluoropurin-6-amine
CID 167586343
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl tridecanoate
CID 139480205
dodecyl [(2R,3S,5R)-2-ethynyl-5-[2-fluoro-6-(heptanoylamino)purin-9-yl]-3-methyloxolan-2-yl]methyl carbonate
CID 158921400
14-[[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy]-14-oxotetradecanoic acid
CID 155685225
N-[2-chloro-9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]hexadecanamide
CID 166026698
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-propylpentanoate
CID 139480609
[(3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-propanoyloxyoxolan-2-yl]methyl pentanoate
CID 155685084
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl hydrogen carbonate
CID 169224679
[(2R,5R)-2-ethynyl-5-[2-fluoro-6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl pentanoate
CID 167276139
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methyl 2-aminoacetate
CID 155685089
[(2R,3S,5R)-5-(6-amino-2-fluoropurin-9-yl)-3-dodecanoyloxy-2-ethynyloxolan-2-yl]methyl dodecanoate
CID 155685116

Frequently Asked Questions

What is the IUPAC name of [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate?
The IUPAC name of [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate (CID 167675410) is [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate.
What is the SMILES notation for [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate?
The canonical SMILES for [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate is C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COC(=O)CCCC)COC(=O)CCCC)nc(F)nc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cnc3c(NC(=O)OC(COC(=O)CCCC)COC(=O)CCCC)nc(F)nc32)C[C@@H]1O.
What is the InChIKey of [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate?
The InChIKey is USWWJNZERQGUQY-ITRNLBCYSA-N. The full InChI is InChI=1S/C27H36FN5O8.C26H34FN5O9/c1-5-8-10-20(35)38-13-18(14-39-21(36)11-9-6-2)40-26(37)31-23-22-24(32-25(28)30-23)33(16-29-22)19-12-17(4)27(7-3,15-34)41-19;1-4-7-9-19(35)38-12-16(13-39-20(36)10-8-5-2)40-25(37)30-22-21-23(31-24(27)29-22)32(15-28-21)18-11-17(34)26(6-3,14-33)41-18/h3,16-19,34H,5-6,8-15H2,1-2,4H3,(H,30,31,32,37);3,15-18,33-34H,4-5,7-14H2,1-2H3,(H,29,30,31,37)/t17-,19+,27+;17-,18+,26+/m00/s1.
What are the key properties of [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate?
[2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate has a molecular weight of 1157.19 g/mol, XLogP of 5.26, 28 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[9-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate;[2-[[9-[(2R,4S,5R)-5-ethynyl-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-fluoropurin-6-yl]carbamoyloxy]-3-pentanoyloxypropyl] pentanoate is sourced from PubChem (CID 167675410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).