[(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate

C28H37N5O18P2 — CID 85469648

IUPAC[(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1OC(=O)OCC
InChIInChI=1S/C28H37N5O18P2/c1-3-42-27(36)49-21-17(48-26(22(21)50-28(37)43-4-2)44-10-15-8-6-5-7-9-15)12-46-53(40,41)51-52(38,39)45-11-16-19(34)20(35)25(47-16)33-14-32-18-23(29)30-13-31-24(18)33/h5-9,13-14,16-17,19-22,25-26,34-35H,3-4,10-12H2,1-2H3,(H,38,39)(H,40,41)(H2,29,30,31)/t16-,17-,19-,20-,21-,22-,25-,26-/m1/s1
InChIKeyOUCCBMFBVKJNSE-DOBJAXHNSA-N
MW793.57 g/mol
LogP1.30
Rot. Bonds16

About [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate

[(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate (PubChem CID 85469648) has the molecular formula C28H37N5O18P2 and a molecular weight of 793.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate
PubChem CID85469648
Molecular FormulaC28H37N5O18P2
Molecular Weight793.57 g/mol
Exact Mass793.16
IUPAC Name[(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1OC(=O)OCC
InChIInChI=1S/C28H37N5O18P2/c1-3-42-27(36)49-21-17(48-26(22(21)50-28(37)43-4-2)44-10-15-8-6-5-7-9-15)12-46-53(40,41)51-52(38,39)45-11-16-19(34)20(35)25(47-16)33-14-32-18-23(29)30-13-31-24(18)33/h5-9,13-14,16-17,19-22,25-26,34-35H,3-4,10-12H2,1-2H3,(H,38,39)(H,40,41)(H2,29,30,31)/t16-,17-,19-,20-,21-,22-,25-,26-/m1/s1
InChIKeyOUCCBMFBVKJNSE-DOBJAXHNSA-N
XLogP1.30
TPSA311.12 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.57
LogP ≤ 51.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate with MolForge

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Related Compounds

[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4-dihydroxy-5-phenyloxolan-2-yl)methyl hydrogen phosphate
CID 57358508
[(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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3S,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-phenylethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 10153823
CID 172640163
CID 172640163
[(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] propanoate
CID 53474800
CID 12000021
CID 12000021
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(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,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [oxido(phenylmethoxy)phosphoryl] phosphate
CID 58989277
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 10651235

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate?
The IUPAC name of [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate (CID 85469648) is [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate is CCOC(=O)O[C@H]1[C@H](OCc2ccccc2)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1OC(=O)OCC.
What is the InChIKey of [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate?
The InChIKey is OUCCBMFBVKJNSE-DOBJAXHNSA-N. The full InChI is InChI=1S/C28H37N5O18P2/c1-3-42-27(36)49-21-17(48-26(22(21)50-28(37)43-4-2)44-10-15-8-6-5-7-9-15)12-46-53(40,41)51-52(38,39)45-11-16-19(34)20(35)25(47-16)33-14-32-18-23(29)30-13-31-24(18)33/h5-9,13-14,16-17,19-22,25-26,34-35H,3-4,10-12H2,1-2H3,(H,38,39)(H,40,41)(H2,29,30,31)/t16-,17-,19-,20-,21-,22-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate?
[(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate has a molecular weight of 793.57 g/mol, XLogP of 1.30, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-ethoxycarbonyloxy-5-phenylmethoxyoxolan-3-yl] ethyl carbonate is sourced from PubChem (CID 85469648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).