[(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

C24H33N5O19P2 — CID 87548635

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H33N5O19P2/c1-9(30)40-5-14-18(42-10(2)31)19(43-11(3)32)20(44-12(4)33)24(46-14)47-50(38,39)48-49(36,37)41-6-13-16(34)17(35)23(45-13)29-8-28-15-21(25)26-7-27-22(15)29/h7-8,13-14,16-20,23-24,34-35H,5-6H2,1-4H3,(H,36,37)(H,38,39)(H2,25,26,27)/t13-,14-,16-,17-,18-,19+,20+,23-,24+/m1/s1
InChIKeyIKMCNUXMVYYHLZ-RQHVOIMZSA-N
MW757.49 g/mol
LogP-1.64
Rot. Bonds13

About [(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

[(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 (PubChem CID 87548635) has the molecular formula C24H33N5O19P2 and a molecular weight of 757.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87548635
Molecular FormulaC24H33N5O19P2
Molecular Weight757.49 g/mol
Exact Mass757.12
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H33N5O19P2/c1-9(30)40-5-14-18(42-10(2)31)19(43-11(3)32)20(44-12(4)33)24(46-14)47-50(38,39)48-49(36,37)41-6-13-16(34)17(35)23(45-13)29-8-28-15-21(25)26-7-27-22(15)29/h7-8,13-14,16-20,23-24,34-35H,5-6H2,1-4H3,(H,36,37)(H,38,39)(H2,25,26,27)/t13-,14-,16-,17-,18-,19+,20+,23-,24+/m1/s1
InChIKeyIKMCNUXMVYYHLZ-RQHVOIMZSA-N
XLogP-1.64
TPSA336.03 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.49
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
CID 87347038
[(2R)-2-acetyloxy-2-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 153285946
[(2R)-2-acetyloxy-2-[3,4,5-triacetyloxy-6-[[[5-(6-aminopurin-9-yl)-3-fluoro-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 155096048
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 11766976
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260
[(2S)-2-[(3S,4S,6S)-5-acetyloxy-6-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-3,4-dimethyloxan-2-yl]-2-fluoroethyl] acetate
CID 163682360
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] 2,2,2-trideuterioacetate
CID 169432630
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 101362601
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is IKMCNUXMVYYHLZ-RQHVOIMZSA-N. The full InChI is InChI=1S/C24H33N5O19P2/c1-9(30)40-5-14-18(42-10(2)31)19(43-11(3)32)20(44-12(4)33)24(46-14)47-50(38,39)48-49(36,37)41-6-13-16(34)17(35)23(45-13)29-8-28-15-21(25)26-7-27-22(15)29/h7-8,13-14,16-20,23-24,34-35H,5-6H2,1-4H3,(H,36,37)(H,38,39)(H2,25,26,27)/t13-,14-,16-,17-,18-,19+,20+,23-,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 757.49 g/mol, XLogP of -1.64, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87548635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).