(2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

C49H70N8O5 — CID 101176732

IUPAC(2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@H](n3cnc4c(NCN(CC(C)C)CC(C)C)nc(NCN(CC(C)C)CC(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H70N8O5/c1-33(2)25-55(26-34(3)4)30-51-46-45-47(54-48(53-46)52-31-56(27-35(5)6)28-36(7)8)57(32-50-45)44-24-42(58)43(62-44)29-61-49(37-14-12-11-13-15-37,38-16-20-40(59-9)21-17-38)39-18-22-41(60-10)23-19-39/h11-23,32-36,42-44,58H,24-31H2,1-10H3,(H2,51,52,53,54)/t42-,43+,44-/m0/s1
InChIKeyBIZSUENSQZMMAA-AOQBRIPDSA-N
MW851.15 g/mol
LogP8.47
Rot. Bonds23

About (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol

(2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (PubChem CID 101176732) has the molecular formula C49H70N8O5 and a molecular weight of 851.15 g/mol. Its IUPAC name is (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
PubChem CID101176732
Molecular FormulaC49H70N8O5
Molecular Weight851.15 g/mol
Exact Mass850.55
IUPAC Name(2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
SMILESCOc1ccc(C(OC[C@H]2O[C@H](n3cnc4c(NCN(CC(C)C)CC(C)C)nc(NCN(CC(C)C)CC(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H70N8O5/c1-33(2)25-55(26-34(3)4)30-51-46-45-47(54-48(53-46)52-31-56(27-35(5)6)28-36(7)8)57(32-50-45)44-24-42(58)43(62-44)29-61-49(37-14-12-11-13-15-37,38-16-20-40(59-9)21-17-38)39-18-22-41(60-10)23-19-39/h11-23,32-36,42-44,58H,24-31H2,1-10H3,(H2,51,52,53,54)/t42-,43+,44-/m0/s1
InChIKeyBIZSUENSQZMMAA-AOQBRIPDSA-N
XLogP8.47
TPSA131.29 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.15
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
(2R,3S,5R)-5-[6-[3-[4-(3-aminopropylamino)butylamino]propylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 15403874
2-[2-[bis(2-aminoethyl)amino]ethylamino]-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136689887
(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[6-[4-(hydroxymethyl)phenyl]purin-9-yl]oxolan-3-ol
CID 126564045
[2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl] N-benzylcarbamate
CID 139631709
N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137017662
(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(4-iodoimidazol-1-yl)oxolan-3-ol
CID 24773384
N-[3-[4-[3-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]amino]propyl-(2,2,2-trifluoroacetyl)amino]butyl-(2,2,2-trifluoroacetyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 15403875
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]purin-6-yl]-N-[(4-tert-butylphenyl)methyl]benzamide
CID 54170183
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-[(3-phenylphenyl)methylamino]-1H-purin-6-one
CID 135490547
N-[9-[(2R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 102034311

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol (CID 101176732) is (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is COc1ccc(C(OC[C@H]2O[C@H](n3cnc4c(NCN(CC(C)C)CC(C)C)nc(NCN(CC(C)C)CC(C)C)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
The InChIKey is BIZSUENSQZMMAA-AOQBRIPDSA-N. The full InChI is InChI=1S/C49H70N8O5/c1-33(2)25-55(26-34(3)4)30-51-46-45-47(54-48(53-46)52-31-56(27-35(5)6)28-36(7)8)57(32-50-45)44-24-42(58)43(62-44)29-61-49(37-14-12-11-13-15-37,38-16-20-40(59-9)21-17-38)39-18-22-41(60-10)23-19-39/h11-23,32-36,42-44,58H,24-31H2,1-10H3,(H2,51,52,53,54)/t42-,43+,44-/m0/s1.
What are the key properties of (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol?
(2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol has a molecular weight of 851.15 g/mol, XLogP of 8.47, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-[2,6-bis[[bis(2-methylpropyl)amino]methylamino]purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol is sourced from PubChem (CID 101176732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).