N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate

C90H102N16O16P2 — CID 172990586

IUPACN,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate
SMILESCC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@@H](COP(=O)(O)OP(=O)(OC[C@@H]4CN(C(c5ccccc5)(c5ccccc5)c5ccccc5)C[C@H](n5cnc6c(OCCc7ccc([N+](=O)[O-])cc7)nc(NC(=O)C(C)C)nc65)O4)N(C)C)O3)c2n1.CCN(CC)CC
InChIInChI=1S/C84H87N15O16P2.C6H15N/c1-57(2)77(100)89-81-87-75-73(79(91-81)109-47-45-59-37-41-67(42-38-59)98(102)103)85-55-96(75)71-51-94(83(61-25-13-7-14-26-61,62-27-15-8-16-28-62)63-29-17-9-18-30-63)49-69(113-71)53-111-116(106,93(5)6)115-117(107,108)112-54-70-50-95(84(64-31-19-10-20-32-64,65-33-21-11-22-34-65)66-35-23-12-24-36-66)52-72(114-70)97-56-86-74-76(97)88-82(90-78(101)58(3)4)92-80(74)110-48-46-60-39-43-68(44-40-60)99(104)105;1-4-7(5-2)6-3/h7-44,55-58,69-72H,45-54H2,1-6H3,(H,107,108)(H,87,89,91,100)(H,88,90,92,101);4-6H2,1-3H3/t69-,70-,71+,72+,116?;/m0./s1
InChIKeyBKWVXYHLCWOHQA-YVVLFRTDSA-N
MW1725.85 g/mol
LogP15.47
Rot. Bonds36

About N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate

N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate (PubChem CID 172990586) has the molecular formula C90H102N16O16P2 and a molecular weight of 1725.85 g/mol. Its IUPAC name is N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound NameN,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate
PubChem CID172990586
Molecular FormulaC90H102N16O16P2
Molecular Weight1725.85 g/mol
Exact Mass1724.71
IUPAC NameN,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate
SMILESCC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@@H](COP(=O)(O)OP(=O)(OC[C@@H]4CN(C(c5ccccc5)(c5ccccc5)c5ccccc5)C[C@H](n5cnc6c(OCCc7ccc([N+](=O)[O-])cc7)nc(NC(=O)C(C)C)nc65)O4)N(C)C)O3)c2n1.CCN(CC)CC
InChIInChI=1S/C84H87N15O16P2.C6H15N/c1-57(2)77(100)89-81-87-75-73(79(91-81)109-47-45-59-37-41-67(42-38-59)98(102)103)85-55-96(75)71-51-94(83(61-25-13-7-14-26-61,62-27-15-8-16-28-62)63-29-17-9-18-30-63)49-69(113-71)53-111-116(106,93(5)6)115-117(107,108)112-54-70-50-95(84(64-31-19-10-20-32-64,65-33-21-11-22-34-65)66-35-23-12-24-36-66)52-72(114-70)97-56-86-74-76(97)88-82(90-78(101)58(3)4)92-80(74)110-48-46-60-39-43-68(44-40-60)99(104)105;1-4-7(5-2)6-3/h7-44,55-58,69-72H,45-54H2,1-6H3,(H,107,108)(H,87,89,91,100)(H,88,90,92,101);4-6H2,1-3H3/t69-,70-,71+,72+,116?;/m0./s1
InChIKeyBKWVXYHLCWOHQA-YVVLFRTDSA-N
XLogP15.47
TPSA363.62 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds36
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001725.85
LogP ≤ 515.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

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N-[9-[(2R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-tritylmorpholin-2-yl]-6-[(4-methylphenyl)methoxy]purin-2-yl]-2-methylpropanamide
CID 170719592
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]-2-methylpropanamide
CID 131885644
[(2R,3R,5S)-5-[2-acetamido-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-3-acetyloxyoxolan-2-yl]methyl acetate
CID 100911038
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CID 175677260
[(2S,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-4-[[(2S,6R)-6-(6-benzamidopurin-9-yl)-4-tritylmorpholin-2-yl]methoxy-(dimethylamino)phosphoryl]morpholin-2-yl]methylphosphonic acid
CID 166099186
N-[9-[(2R,6S)-6-[[chloro(dimethylamino)phosphanyl]oxymethyl]-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591212
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-[2-(4-nitrophenyl)ethoxy]phosphanyl]peroxy-3-[2-(4-nitrophenyl)ethoxycarbonylamino]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 136691187
methyl 2-[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-4-[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methoxy]phosphoryl]-6-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]morpholin-2-yl]methoxy]phosphoryl]-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]benzoate
CID 176888344
2-(4-nitrophenyl)ethyl N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[1-[2-(4-nitrophenyl)ethoxy]ethoxy]oxolan-2-yl]-6-[2-(4-nitrophenyl)ethoxy]purin-2-yl]carbamate
CID 139663579
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate?
The IUPAC name of N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate (CID 172990586) is N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate?
The canonical SMILES for N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate is CC(C)C(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3CN(C(c4ccccc4)(c4ccccc4)c4ccccc4)C[C@@H](COP(=O)(O)OP(=O)(OC[C@@H]4CN(C(c5ccccc5)(c5ccccc5)c5ccccc5)C[C@H](n5cnc6c(OCCc7ccc([N+](=O)[O-])cc7)nc(NC(=O)C(C)C)nc65)O4)N(C)C)O3)c2n1.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate?
The InChIKey is BKWVXYHLCWOHQA-YVVLFRTDSA-N. The full InChI is InChI=1S/C84H87N15O16P2.C6H15N/c1-57(2)77(100)89-81-87-75-73(79(91-81)109-47-45-59-37-41-67(42-38-59)98(102)103)85-55-96(75)71-51-94(83(61-25-13-7-14-26-61,62-27-15-8-16-28-62)63-29-17-9-18-30-63)49-69(113-71)53-111-116(106,93(5)6)115-117(107,108)112-54-70-50-95(84(64-31-19-10-20-32-64,65-33-21-11-22-34-65)66-35-23-12-24-36-66)52-72(114-70)97-56-86-74-76(97)88-82(90-78(101)58(3)4)92-80(74)110-48-46-60-39-43-68(44-40-60)99(104)105;1-4-7(5-2)6-3/h7-44,55-58,69-72H,45-54H2,1-6H3,(H,107,108)(H,87,89,91,100)(H,88,90,92,101);4-6H2,1-3H3/t69-,70-,71+,72+,116?;/m0./s1.
What are the key properties of N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate?
N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate has a molecular weight of 1725.85 g/mol, XLogP of 15.47, 36 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;[dimethylamino-[[(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methoxy]phosphoryl] [(2S,6R)-6-[2-(2-methylpropanoylamino)-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-4-tritylmorpholin-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 172990586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).