[(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

C41H51N5O16P2 — CID 174118733

IUPAC[(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
SMILESCC(=O)OCC1OC(OP(=O)(CP(=O)(OCc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OC(C)=O)C2OC(C)=O)OCc2ccccc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C41H51N5O16P2/c1-24-25(2)35(57-27(4)48)41(61-32(24)19-53-26(3)47)62-64(52,55-18-31-15-11-8-12-16-31)23-63(51,54-17-30-13-9-7-10-14-30)56-20-33-36(58-28(5)49)37(59-29(6)50)40(60-33)46-22-45-34-38(42)43-21-44-39(34)46/h7-16,21-22,24-25,32-33,35-37,40-41H,17-20,23H2,1-6H3,(H2,42,43,44)/t24-,25-,32?,33+,35?,36?,37-,40+,41?,63?,64?/m0/s1
InChIKeyJUWOZROBDWZMIT-ODUISIFJSA-N
MW931.83 g/mol
LogP5.47
Rot. Bonds19

About [(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

[(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 (PubChem CID 174118733) has the molecular formula C41H51N5O16P2 and a molecular weight of 931.83 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174118733
Molecular FormulaC41H51N5O16P2
Molecular Weight931.83 g/mol
Exact Mass931.28
IUPAC Name[(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
SMILESCC(=O)OCC1OC(OP(=O)(CP(=O)(OCc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OC(C)=O)C2OC(C)=O)OCc2ccccc2)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C41H51N5O16P2/c1-24-25(2)35(57-27(4)48)41(61-32(24)19-53-26(3)47)62-64(52,55-18-31-15-11-8-12-16-31)23-63(51,54-17-30-13-9-7-10-14-30)56-20-33-36(58-28(5)49)37(59-29(6)50)40(60-33)46-22-45-34-38(42)43-21-44-39(34)46/h7-16,21-22,24-25,32-33,35-37,40-41H,17-20,23H2,1-6H3,(H2,42,43,44)/t24-,25-,32?,33+,35?,36?,37-,40+,41?,63?,64?/m0/s1
InChIKeyJUWOZROBDWZMIT-ODUISIFJSA-N
XLogP5.47
TPSA264.34 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.83
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
(3S,4S,5S,6R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenylmethoxyphosphoryl]methyl-phenylmethoxyphosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]oxane-3,4,5-triol
CID 154698100
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]methyl acetate
CID 87548635
[(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
benzyl (2S)-3-[9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-6-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11251010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate;[(2S,4S,5S)-2-[[[(2R,3S,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;methane
CID 163615801
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-bis(phenylmethoxy)phosphoryloxy-5-methyloxolan-3-yl] dibenzyl phosphate
CID 10509405
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
CID 10168168

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCC1OC(OP(=O)(CP(=O)(OCc2ccccc2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](OC(C)=O)C2OC(C)=O)OCc2ccccc2)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is JUWOZROBDWZMIT-ODUISIFJSA-N. The full InChI is InChI=1S/C41H51N5O16P2/c1-24-25(2)35(57-27(4)48)41(61-32(24)19-53-26(3)47)62-64(52,55-18-31-15-11-8-12-16-31)23-63(51,54-17-30-13-9-7-10-14-30)56-20-33-36(58-28(5)49)37(59-29(6)50)40(60-33)46-22-45-34-38(42)43-21-44-39(34)46/h7-16,21-22,24-25,32-33,35-37,40-41H,17-20,23H2,1-6H3,(H2,42,43,44)/t24-,25-,32?,33+,35?,36?,37-,40+,41?,63?,64?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 931.83 g/mol, XLogP of 5.47, 19 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174118733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).