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

C37H46N8O6 — CID 136689887

IUPAC2-[2-[bis(2-aminoethyl)amino]ethylamino]-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCCN(CCN)CCN)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H46N8O6/c1-48-28-12-8-26(9-13-28)37(25-6-4-3-5-7-25,27-10-14-29(49-2)15-11-27)50-23-31-30(46)22-32(51-31)45-24-41-33-34(45)42-36(43-35(33)47)40-18-21-44(19-16-38)20-17-39/h3-15,24,30-32,46H,16-23,38-39H2,1-2H3,(H2,40,42,43,47)/t30-,31+,32+/m0/s1
InChIKeyFCWBXBYPLOOKNV-DCMFLLSESA-N
MW698.82 g/mol
LogP2.43
Rot. Bonds17

About 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

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 (PubChem CID 136689887) has the molecular formula C37H46N8O6 and a molecular weight of 698.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-[bis(2-aminoethyl)amino]ethylamino]-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID136689887
Molecular FormulaC37H46N8O6
Molecular Weight698.82 g/mol
Exact Mass698.35
IUPAC Name2-[2-[bis(2-aminoethyl)amino]ethylamino]-9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-1H-purin-6-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCCN(CCN)CCN)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H46N8O6/c1-48-28-12-8-26(9-13-28)37(25-6-4-3-5-7-25,27-10-14-29(49-2)15-11-27)50-23-31-30(46)22-32(51-31)45-24-41-33-34(45)42-36(43-35(33)47)40-18-21-44(19-16-38)20-17-39/h3-15,24,30-32,46H,16-23,38-39H2,1-2H3,(H2,40,42,43,47)/t30-,31+,32+/m0/s1
InChIKeyFCWBXBYPLOOKNV-DCMFLLSESA-N
XLogP2.43
TPSA188.03 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137017662
9H-fluoren-9-ylmethyl N-[4-[[9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]-4-oxobutyl]-N-methylcarbamate
CID 136608996
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,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849
(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
CID 124929697
4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-[[bis(4-methoxyphenyl)-phenylmethyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 136691182
[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] acetate
CID 135473076
(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-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
CID 135992707
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 135442210
4-(2-aminoethylamino)-1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 13008480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCCN(CCN)CCN)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is FCWBXBYPLOOKNV-DCMFLLSESA-N. The full InChI is InChI=1S/C37H46N8O6/c1-48-28-12-8-26(9-13-28)37(25-6-4-3-5-7-25,27-10-14-29(49-2)15-11-27)50-23-31-30(46)22-32(51-31)45-24-41-33-34(45)42-36(43-35(33)47)40-18-21-44(19-16-38)20-17-39/h3-15,24,30-32,46H,16-23,38-39H2,1-2H3,(H2,40,42,43,47)/t30-,31+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 698.82 g/mol, XLogP of 2.43, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136689887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).