[(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate

C37H45N11O14P2 — CID 90943396

IUPAC[(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate
SMILESCCOP(=O)(CP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(On2nnc3ccccc32)[C@H]1On1nnc2ccccc21)OC[C@H]1OC(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C37H45N11O14P2/c1-6-53-63(51,55-16-28-31(57-22(4)49)21(3)37(60-28)58-23(5)50)20-64(52,54-7-2)56-17-29-32(61-47-26-14-10-8-12-24(26)42-44-47)33(62-48-27-15-11-9-13-25(27)43-45-48)36(59-29)46-19-41-30-34(38)39-18-40-35(30)46/h8-15,18-19,21,28-29,31-33,36-37H,6-7,16-17,20H2,1-5H3,(H2,38,39,40)/t21?,28-,29-,31?,32+,33?,36-,37?,63?,64?/m1/s1
InChIKeyRCSJXUKLUYRYHF-WAEJCQIISA-N
MW929.78 g/mol
LogP3.10
Rot. Bonds19

About [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate

[(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate (PubChem CID 90943396) has the molecular formula C37H45N11O14P2 and a molecular weight of 929.78 g/mol. Its IUPAC name is [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate
PubChem CID90943396
Molecular FormulaC37H45N11O14P2
Molecular Weight929.78 g/mol
Exact Mass929.26
IUPAC Name[(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate
SMILESCCOP(=O)(CP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(On2nnc3ccccc32)[C@H]1On1nnc2ccccc21)OC[C@H]1OC(OC(C)=O)C(C)C1OC(C)=O
InChIInChI=1S/C37H45N11O14P2/c1-6-53-63(51,55-16-28-31(57-22(4)49)21(3)37(60-28)58-23(5)50)20-64(52,54-7-2)56-17-29-32(61-47-26-14-10-8-12-24(26)42-44-47)33(62-48-27-15-11-9-13-25(27)43-45-48)36(59-29)46-19-41-30-34(38)39-18-40-35(30)46/h8-15,18-19,21,28-29,31-33,36-37H,6-7,16-17,20H2,1-5H3,(H2,38,39,40)/t21?,28-,29-,31?,32+,33?,36-,37?,63?,64?/m1/s1
InChIKeyRCSJXUKLUYRYHF-WAEJCQIISA-N
XLogP3.10
TPSA291.62 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate with MolForge

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Related Compounds

[(3S,4S)-5-acetyloxy-6-[[[(2R,4S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 174118733
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-fluorooxolan-2-yl]methoxy-morpholin-4-ylphosphinic acid
CID 162510775
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 10168168
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
acetyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 25201135
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
[(2R,4S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[[(2R,4S,5R)-3,4-diacetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 140875335
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032

Frequently Asked Questions

What is the IUPAC name of [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate (CID 90943396) is [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate is CCOP(=O)(CP(=O)(OCC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(On2nnc3ccccc32)[C@H]1On1nnc2ccccc21)OC[C@H]1OC(OC(C)=O)C(C)C1OC(C)=O.
What is the InChIKey of [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate?
The InChIKey is RCSJXUKLUYRYHF-WAEJCQIISA-N. The full InChI is InChI=1S/C37H45N11O14P2/c1-6-53-63(51,55-16-28-31(57-22(4)49)21(3)37(60-28)58-23(5)50)20-64(52,54-7-2)56-17-29-32(61-47-26-14-10-8-12-24(26)42-44-47)33(62-48-27-15-11-9-13-25(27)43-45-48)36(59-29)46-19-41-30-34(38)39-18-40-35(30)46/h8-15,18-19,21,28-29,31-33,36-37H,6-7,16-17,20H2,1-5H3,(H2,38,39,40)/t21?,28-,29-,31?,32+,33?,36-,37?,63?,64?/m1/s1.
What are the key properties of [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate?
[(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate has a molecular weight of 929.78 g/mol, XLogP of 3.10, 19 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-acetyloxy-2-[[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-bis(benzotriazol-1-yloxy)oxolan-2-yl]methoxy-ethoxyphosphoryl]methyl-ethoxyphosphoryl]oxymethyl]-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 90943396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).