2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one

C31H30BrN5O6 — CID 135992707

IUPAC2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3c(Br)nc4c(=O)[nH]c(N)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30BrN5O6/c1-40-21-12-8-19(9-13-21)31(18-6-4-3-5-7-18,20-10-14-22(41-2)15-11-20)42-17-24-23(38)16-25(43-24)37-27-26(34-29(37)32)28(39)36-30(33)35-27/h3-15,23-25,38H,16-17H2,1-2H3,(H3,33,35,36,39)/t23?,24-,25-/m1/s1
InChIKeyOWZNQARRPYWGMZ-OPWSDZRHSA-N
MW648.51 g/mol
LogP4.14
Rot. Bonds9

About 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one

2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one (PubChem CID 135992707) has the molecular formula C31H30BrN5O6 and a molecular weight of 648.51 g/mol. Its IUPAC name is 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
PubChem CID135992707
Molecular FormulaC31H30BrN5O6
Molecular Weight648.51 g/mol
Exact Mass647.14
IUPAC Name2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3c(Br)nc4c(=O)[nH]c(N)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H30BrN5O6/c1-40-21-12-8-19(9-13-21)31(18-6-4-3-5-7-18,20-10-14-22(41-2)15-11-20)42-17-24-23(38)16-25(43-24)37-27-26(34-29(37)32)28(39)36-30(33)35-27/h3-15,23-25,38H,16-17H2,1-2H3,(H3,33,35,36,39)/t23?,24-,25-/m1/s1
InChIKeyOWZNQARRPYWGMZ-OPWSDZRHSA-N
XLogP4.14
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-amino-8-(2-aminoethylamino)-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 135992706
9-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 163296309
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromopurin-6-yl]benzamide
CID 14656958
2-amino-8-bromo-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135441479
2-(15N)azanyl-8-bromo-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135545390
2-amino-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(methyl)phosphoryl]oxyoxolan-2-yl]-1H-purin-6-one
CID 136694667
1-[(2R,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 7072407
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(4-methoxyphenyl)-1H-purin-6-one
CID 135465643
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
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
7-[(2R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 71433804
2-amino-5-[2-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]ethynyl]-1H-pyrimidin-6-one
CID 102089076

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one (CID 135992707) is 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one is COc1ccc(C(OC[C@H]2O[C@@H](n3c(Br)nc4c(=O)[nH]c(N)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one?
The InChIKey is OWZNQARRPYWGMZ-OPWSDZRHSA-N. The full InChI is InChI=1S/C31H30BrN5O6/c1-40-21-12-8-19(9-13-21)31(18-6-4-3-5-7-18,20-10-14-22(41-2)15-11-20)42-17-24-23(38)16-25(43-24)37-27-26(34-29(37)32)28(39)36-30(33)35-27/h3-15,23-25,38H,16-17H2,1-2H3,(H3,33,35,36,39)/t23?,24-,25-/m1/s1.
What are the key properties of 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one?
2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one has a molecular weight of 648.51 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one is sourced from PubChem (CID 135992707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).