(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol

C47H54N11O9P — CID 101140615

IUPAC(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(NC2CCCCC2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H54N11O9P/c1-61-33-17-13-30(14-18-33)47(29-9-5-3-6-10-29,31-15-19-34(62-2)20-16-31)63-23-38-36(22-40(66-38)58-28-55-42-44(49)51-26-53-46(42)58)67-68(60,56-32-11-7-4-8-12-32)64-24-37-35(59)21-39(65-37)57-27-54-41-43(48)50-25-52-45(41)57/h3,5-6,9-10,13-20,25-28,32,35-40,59H,4,7-8,11-12,21-24H2,1-2H3,(H,56,60)(H2,48,50,52)(H2,49,51,53)/t35-,36-,37+,38+,39+,40+,68?/m0/s1
InChIKeyVTMHOBXVWVJCNF-IEZRXWHJSA-N
MW947.99 g/mol
LogP6.22
Rot. Bonds17

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol

(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol (PubChem CID 101140615) has the molecular formula C47H54N11O9P and a molecular weight of 947.99 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol
PubChem CID101140615
Molecular FormulaC47H54N11O9P
Molecular Weight947.99 g/mol
Exact Mass947.38
IUPAC Name(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(NC2CCCCC2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C47H54N11O9P/c1-61-33-17-13-30(14-18-33)47(29-9-5-3-6-10-29,31-15-19-34(62-2)20-16-31)63-23-38-36(22-40(66-38)58-28-55-42-44(49)51-26-53-46(42)58)67-68(60,56-32-11-7-4-8-12-32)64-24-37-35(59)21-39(65-37)57-27-54-41-43(48)50-25-52-45(41)57/h3,5-6,9-10,13-20,25-28,32,35-40,59H,4,7-8,11-12,21-24H2,1-2H3,(H,56,60)(H2,48,50,52)(H2,49,51,53)/t35-,36-,37+,38+,39+,40+,68?/m0/s1
InChIKeyVTMHOBXVWVJCNF-IEZRXWHJSA-N
XLogP6.22
TPSA253.18 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.99
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol with MolForge

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Related Compounds

(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(dibenzylamino)phosphoryl]oxymethyl]oxolan-3-ol
CID 101140623
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 177408767
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]oxolan-2-yl]methyl 2-phenoxyacetate
CID 84819285
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10628795
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
CID 14778857
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101476967
N-[1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methylphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 134977876
[(2R,3S,5R)-5-(6-amino-2-azidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 101151192
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[methyl(methylselanyl)phosphoryl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10417949
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] 2-cyanoethyl hydrogen phosphate
CID 11216542
(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol
CID 126564045

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol (CID 101140615) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2OP(=O)(NC2CCCCC2)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol?
The InChIKey is VTMHOBXVWVJCNF-IEZRXWHJSA-N. The full InChI is InChI=1S/C47H54N11O9P/c1-61-33-17-13-30(14-18-33)47(29-9-5-3-6-10-29,31-15-19-34(62-2)20-16-31)63-23-38-36(22-40(66-38)58-28-55-42-44(49)51-26-53-46(42)58)67-68(60,56-32-11-7-4-8-12-32)64-24-37-35(59)21-39(65-37)57-27-54-41-43(48)50-25-52-45(41)57/h3,5-6,9-10,13-20,25-28,32,35-40,59H,4,7-8,11-12,21-24H2,1-2H3,(H,56,60)(H2,48,50,52)(H2,49,51,53)/t35-,36-,37+,38+,39+,40+,68?/m0/s1.
What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol?
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol has a molecular weight of 947.99 g/mol, XLogP of 6.22, 17 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(cyclohexylamino)phosphoryl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 101140615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).