9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

C39H48N6O8 — CID 135496780

IUPAC9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](OCCON(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H48N6O8/c1-25(2)22-40-38-42-35-32(36(47)43-38)41-24-45(35)37-34(50-20-21-52-44(3)4)33(46)31(53-37)23-51-39(26-10-8-7-9-11-26,27-12-16-29(48-5)17-13-27)28-14-18-30(49-6)19-15-28/h7-19,24-25,31,33-34,37,46H,20-23H2,1-6H3,(H2,40,42,43,47)/t31-,33-,34-,37-/m1/s1
InChIKeyUSPJUWXBOZPNCS-SPBWOXKUSA-N
MW728.85 g/mol
LogP4.35
Rot. Bonds17

About 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one

9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (PubChem CID 135496780) has the molecular formula C39H48N6O8 and a molecular weight of 728.85 g/mol. Its IUPAC name is 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.

Molecular Properties

Compound Name9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
PubChem CID135496780
Molecular FormulaC39H48N6O8
Molecular Weight728.85 g/mol
Exact Mass728.35
IUPAC Name9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](OCCON(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H48N6O8/c1-25(2)22-40-38-42-35-32(36(47)43-38)41-24-45(35)37-34(50-20-21-52-44(3)4)33(46)31(53-37)23-51-39(26-10-8-7-9-11-26,27-12-16-29(48-5)17-13-27)28-14-18-30(49-6)19-15-28/h7-19,24-25,31,33-34,37,46H,20-23H2,1-6H3,(H2,40,42,43,47)/t31-,33-,34-,37-/m1/s1
InChIKeyUSPJUWXBOZPNCS-SPBWOXKUSA-N
XLogP4.35
TPSA154.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one with MolForge

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Related Compounds

N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N'-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 137166363
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135480468
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136710870
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170318632
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[(2,2,2-trifluoroacetyl)amino]ethoxymethoxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 162740154
3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(diethylamino)phosphanyl]oxypropanenitrile
CID 136868515
tert-butyl N-[3-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxypropyl]-N-[N-(2-methylpropanoyl)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 154310187
N-[9-[(2R,3S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136632280

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The IUPAC name of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one (CID 135496780) is 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one.
What is the SMILES notation for 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The canonical SMILES for 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](OCCON(C)C)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
The InChIKey is USPJUWXBOZPNCS-SPBWOXKUSA-N. The full InChI is InChI=1S/C39H48N6O8/c1-25(2)22-40-38-42-35-32(36(47)43-38)41-24-45(35)37-34(50-20-21-52-44(3)4)33(46)31(53-37)23-51-39(26-10-8-7-9-11-26,27-12-16-29(48-5)17-13-27)28-14-18-30(49-6)19-15-28/h7-19,24-25,31,33-34,37,46H,20-23H2,1-6H3,(H2,40,42,43,47)/t31-,33-,34-,37-/m1/s1.
What are the key properties of 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one?
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one has a molecular weight of 728.85 g/mol, XLogP of 4.35, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one is sourced from PubChem (CID 135496780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).