bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C167H155F3I4N20O30S — CID 163912754

IUPACbis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H47F3IN5O10S.2C52H48IN5O8.C10H12IN5O4/c1-65-39-23-15-35(16-24-39)51(33-11-7-5-8-12-33,36-17-25-40(66-2)26-18-36)69-31-43-45(72-73(63,64)53(54,55)56)46(49(70-43)62-32-59-44-47(58)60-50(57)61-48(44)62)71-52(34-13-9-6-10-14-34,37-19-27-41(67-3)28-20-37)38-21-29-42(68-4)30-22-38;2*1-60-39-23-15-35(16-24-39)51(33-11-7-5-8-12-33,36-17-25-40(61-2)26-18-36)64-31-43-45(59)46(49(65-43)58-32-55-44-47(54)56-50(53)57-48(44)58)66-52(34-13-9-6-10-14-34,37-19-27-41(62-3)28-20-37)38-21-29-42(63-4)30-22-38;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h5-30,32,43,45-46,49H,31H2,1-4H3,(H2,58,60,61);2*5-30,32,43,45-46,49,59H,31H2,1-4H3,(H2,54,56,57);2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3*43-,45-,46-,49-;3-,5-,6-,9-/m1111/s1
InChIKeyQTOXNBQPCBJPBH-VWMFAKNBSA-N
MW3518.86 g/mol
LogP25.57
Rot. Bonds52

About bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 163912754) has the molecular formula C167H155F3I4N20O30S and a molecular weight of 3518.86 g/mol. Its IUPAC name is bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Namebis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID163912754
Molecular FormulaC167H155F3I4N20O30S
Molecular Weight3518.86 g/mol
Exact Mass3516.71
IUPAC Namebis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H47F3IN5O10S.2C52H48IN5O8.C10H12IN5O4/c1-65-39-23-15-35(16-24-39)51(33-11-7-5-8-12-33,36-17-25-40(66-2)26-18-36)69-31-43-45(72-73(63,64)53(54,55)56)46(49(70-43)62-32-59-44-47(58)60-50(57)61-48(44)62)71-52(34-13-9-6-10-14-34,37-19-27-41(67-3)28-20-37)38-21-29-42(68-4)30-22-38;2*1-60-39-23-15-35(16-24-39)51(33-11-7-5-8-12-33,36-17-25-40(61-2)26-18-36)64-31-43-45(59)46(49(65-43)58-32-55-44-47(54)56-50(53)57-48(44)58)66-52(34-13-9-6-10-14-34,37-19-27-41(62-3)28-20-37)38-21-29-42(63-4)30-22-38;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h5-30,32,43,45-46,49H,31H2,1-4H3,(H2,58,60,61);2*5-30,32,43,45-46,49,59H,31H2,1-4H3,(H2,54,56,57);2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3*43-,45-,46-,49-;3-,5-,6-,9-/m1111/s1
InChIKeyQTOXNBQPCBJPBH-VWMFAKNBSA-N
XLogP25.57
TPSA626.06 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds52
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003518.86
LogP ≤ 525.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-ol
CID 67203435
benzaldehyde;[(2R,3R,4R,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[1-(2-hydroxyethyl)-6-oxopurin-9-yl]oxolan-3-yl] trifluoromethanesulfonate;2-[9-[(2R,3R,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate;3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-6H-imidazo[4,5-b]pyridin-7-one
CID 163760415
9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136918250
2-trimethylsilylethyl N-[[6-amino-9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]carbamate
CID 151979938
2-[9-[(2S,3S,4R,5S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxopurin-1-yl]ethyl benzoate
CID 156579673
2-[2-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,6-diaminopurin-9-yl)-4-hydroxyoxolan-3-yl]oxyethyl]-2-oxidoisoindol-2-ium-1,3-dione
CID 22094592
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-iodopurin-6-amine
CID 10794610
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
N'-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-dihydroxyoxolan-2-yl]-2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]purin-6-yl]-2,2,2-trifluoro-N'-methylacetohydrazide
CID 71546076
(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-imidazo[2,1-f]purin-3-yloxolane-3,4-diol
CID 135368424
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935

Frequently Asked Questions

What is the IUPAC name of bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 163912754) is bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N)nc(I)nc43)[C@H](OC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)[C@@H]2OS(=O)(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QTOXNBQPCBJPBH-VWMFAKNBSA-N. The full InChI is InChI=1S/C53H47F3IN5O10S.2C52H48IN5O8.C10H12IN5O4/c1-65-39-23-15-35(16-24-39)51(33-11-7-5-8-12-33,36-17-25-40(66-2)26-18-36)69-31-43-45(72-73(63,64)53(54,55)56)46(49(70-43)62-32-59-44-47(58)60-50(57)61-48(44)62)71-52(34-13-9-6-10-14-34,37-19-27-41(67-3)28-20-37)38-21-29-42(68-4)30-22-38;2*1-60-39-23-15-35(16-24-39)51(33-11-7-5-8-12-33,36-17-25-40(61-2)26-18-36)64-31-43-45(59)46(49(65-43)58-32-55-44-47(54)56-50(53)57-48(44)58)66-52(34-13-9-6-10-14-34,37-19-27-41(62-3)28-20-37)38-21-29-42(63-4)30-22-38;11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h5-30,32,43,45-46,49H,31H2,1-4H3,(H2,58,60,61);2*5-30,32,43,45-46,49,59H,31H2,1-4H3,(H2,54,56,57);2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3*43-,45-,46-,49-;3-,5-,6-,9-/m1111/s1.
What are the key properties of bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 3518.86 g/mol, XLogP of 25.57, 52 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol);[(2R,3R,4R,5R)-5-(6-amino-2-iodopurin-9-yl)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl] trifluoromethanesulfonate;(2R,3R,4S,5R)-2-(6-amino-2-iodopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 163912754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).