2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate

C24H28N7O6- — CID 102368719

IUPAC2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(CC(=O)[O-])C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C24H29N7O6/c1-24(2,3)37-23(35)25-9-16-10-30(12-18(32)33)11-17(36-16)31-14-28-19-20(26-13-27-21(19)31)29-22(34)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3,(H,25,35)(H,32,33)(H,26,27,29,34)/p-1/t16-,17-/m1/s1
InChIKeyLQBUANGBTAYPDS-IAGOWNOFSA-M
MW510.53 g/mol
LogP0.55
Rot. Bonds7

About 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate

2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate (PubChem CID 102368719) has the molecular formula C24H28N7O6- and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate.

Molecular Properties

Compound Name2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate
PubChem CID102368719
Molecular FormulaC24H28N7O6-
Molecular Weight510.53 g/mol
Exact Mass510.21
IUPAC Name2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CN(CC(=O)[O-])C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1
InChIInChI=1S/C24H29N7O6/c1-24(2,3)37-23(35)25-9-16-10-30(12-18(32)33)11-17(36-16)31-14-28-19-20(26-13-27-21(19)31)29-22(34)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3,(H,25,35)(H,32,33)(H,26,27,29,34)/p-1/t16-,17-/m1/s1
InChIKeyLQBUANGBTAYPDS-IAGOWNOFSA-M
XLogP0.55
TPSA163.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
tert-butyl 1-[[5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl]-1,6-diazaspiro[3.3]heptane-6-carboxylate;propane-2,2-diol
CID 145365006
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 15576398
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
tert-butyl (2S)-4-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 172719203
N-[9-[(2R,3R,4S,5R)-3-deuterio-5-[deuterio(hydroxy)(113C)methyl]-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]purin-6-yl]benzamide
CID 119080291
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 2-methoxyacetate
CID 10960915
tert-butyl N-[[(7R,8R,9S)-7-(6-benzamidopurin-9-yl)-9-[(4-chlorophenyl)methoxy]-3,3-dioxo-2,6-dioxa-3λ6-thiaspiro[4.4]nonan-8-yl]methyl]carbamate
CID 126666373

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate?
The IUPAC name of 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate (CID 102368719) is 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate.
What is the SMILES notation for 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate?
The canonical SMILES for 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate is CC(C)(C)OC(=O)NC[C@@H]1CN(CC(=O)[O-])C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O1.
What is the InChIKey of 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate?
The InChIKey is LQBUANGBTAYPDS-IAGOWNOFSA-M. The full InChI is InChI=1S/C24H29N7O6/c1-24(2,3)37-23(35)25-9-16-10-30(12-18(32)33)11-17(36-16)31-14-28-19-20(26-13-27-21(19)31)29-22(34)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3,(H,25,35)(H,32,33)(H,26,27,29,34)/p-1/t16-,17-/m1/s1.
What are the key properties of 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate?
2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate has a molecular weight of 510.53 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6R)-2-(6-benzamidopurin-9-yl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholin-4-yl]acetate is sourced from PubChem (CID 102368719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).