[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate

C25H33N5O20P2-2 — CID 102375655

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate
SMILESCC(=O)O[C@@H]1[C@@H]([C@H](CO)OC(C)=O)OC(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]1OC(C)=O
InChIInChI=1S/C25H35N5O20P2/c1-9(32)43-13(5-31)18-19(44-10(2)33)20(45-11(3)34)21(46-12(4)35)25(48-18)49-52(40,41)50-51(38,39)42-6-14-16(36)17(37)24(47-14)30-8-29-15-22(26)27-7-28-23(15)30/h7-8,13-14,16-21,24-25,31,36-37H,5-6H2,1-4H3,(H,38,39)(H,40,41)(H2,26,27,28)/p-2/t13-,14+,16+,17+,18+,19+,20-,21-,24+,25?/m0/s1
InChIKeyPVAORJSKCPCIIK-QMQMDFSXSA-L
MW785.50 g/mol
LogP-3.54
Rot. Bonds14

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate (PubChem CID 102375655) has the molecular formula C25H33N5O20P2-2 and a molecular weight of 785.50 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate
PubChem CID102375655
Molecular FormulaC25H33N5O20P2-2
Molecular Weight785.50 g/mol
Exact Mass785.12
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate
SMILESCC(=O)O[C@@H]1[C@@H]([C@H](CO)OC(C)=O)OC(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]1OC(C)=O
InChIInChI=1S/C25H35N5O20P2/c1-9(32)43-13(5-31)18-19(44-10(2)33)20(45-11(3)34)21(46-12(4)35)25(48-18)49-52(40,41)50-51(38,39)42-6-14-16(36)17(37)24(47-14)30-8-29-15-22(26)27-7-28-23(15)30/h7-8,13-14,16-21,24-25,31,36-37H,5-6H2,1-4H3,(H,38,39)(H,40,41)(H2,26,27,28)/p-2/t13-,14+,16+,17+,18+,19+,20-,21-,24+,25?/m0/s1
InChIKeyPVAORJSKCPCIIK-QMQMDFSXSA-L
XLogP-3.54
TPSA361.92 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.50
LogP ≤ 5-3.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate with MolForge

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Related Compounds

disodium;[(4-acetyloxy-3,5-dihydroxyoxolan-2-yl)methoxy-oxidophosphoryl] [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 131637106
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546
[(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
[(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,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
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790
[(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-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxyoxan-2-yl]ethyl] acetate
CID 153285925
acetyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 25201135
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
triazanium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate;ethanol
CID 159417427
dimagnesium;[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 172874684
[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate (CID 102375655) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate is CC(=O)O[C@@H]1[C@@H]([C@H](CO)OC(C)=O)OC(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]1OC(C)=O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate?
The InChIKey is PVAORJSKCPCIIK-QMQMDFSXSA-L. The full InChI is InChI=1S/C25H35N5O20P2/c1-9(32)43-13(5-31)18-19(44-10(2)33)20(45-11(3)34)21(46-12(4)35)25(48-18)49-52(40,41)50-51(38,39)42-6-14-16(36)17(37)24(47-14)30-8-29-15-22(26)27-7-28-23(15)30/h7-8,13-14,16-21,24-25,31,36-37H,5-6H2,1-4H3,(H,38,39)(H,40,41)(H2,26,27,28)/p-2/t13-,14+,16+,17+,18+,19+,20-,21-,24+,25?/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate has a molecular weight of 785.50 g/mol, XLogP of -3.54, 14 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1S)-1-acetyloxy-2-hydroxyethyl]oxan-2-yl] phosphate is sourced from PubChem (CID 102375655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).