ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

C59H81N11O12P2 — CID 137090912

IUPACethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCO)CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C59H81N11O12P2/c1-5-79-55(73)48(39-44-21-13-9-14-22-44)64-83(77,65-49(56(74)80-6-2)40-45-23-15-10-16-24-45)37-34-68(31-32-70-43-61-52-53(70)62-59(60)63-54(52)72)29-30-69(33-36-71)35-38-84(78,66-50(57(75)81-7-3)41-46-25-17-11-18-26-46)67-51(58(76)82-8-4)42-47-27-19-12-20-28-47/h9-28,43,48-51,71H,5-8,29-42H2,1-4H3,(H2,64,65,77)(H2,66,67,78)(H3,60,62,63,72)/t48-,49-,50-,51-/m0/s1
InChIKeyWPWMGHNRMWDLPZ-KBQHETQHSA-N
MW1198.31 g/mol
LogP4.74
Rot. Bonds38

About ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate

ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (PubChem CID 137090912) has the molecular formula C59H81N11O12P2 and a molecular weight of 1198.31 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
PubChem CID137090912
Molecular FormulaC59H81N11O12P2
Molecular Weight1198.31 g/mol
Exact Mass1197.55
IUPAC Nameethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCO)CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C59H81N11O12P2/c1-5-79-55(73)48(39-44-21-13-9-14-22-44)64-83(77,65-49(56(74)80-6-2)40-45-23-15-10-16-24-45)37-34-68(31-32-70-43-61-52-53(70)62-59(60)63-54(52)72)29-30-69(33-36-71)35-38-84(78,66-50(57(75)81-7-3)41-46-25-17-11-18-26-46)67-51(58(76)82-8-4)42-47-27-19-12-20-28-47/h9-28,43,48-51,71H,5-8,29-42H2,1-4H3,(H2,64,65,77)(H2,66,67,78)(H3,60,62,63,72)/t48-,49-,50-,51-/m0/s1
InChIKeyWPWMGHNRMWDLPZ-KBQHETQHSA-N
XLogP4.74
TPSA303.76 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.31
LogP ≤ 54.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethoxymethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 137007102
methyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-phenylmethoxyethyl)amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 164611150
ethyl (2S)-2-[[2-[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]pyrrolidin-1-yl]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
CID 164628463
(2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-2-ethyl-3-phenylpentanoic acid
CID 136997138
methyl 3-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]propanoate
CID 136623206
ethyl 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-(2-diethoxyphosphorylethyl)amino]acetate
CID 136623210
ethyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 137033651
ethyl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphanyl]amino]propanoate
CID 167044524
2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
CID 135566946
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-[2-(2-methyl-6-oxo-1H-purin-9-yl)ethyl-(2-phosphonoethyl)amino]ethylphosphonic acid
CID 136997449
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate (CID 137090912) is ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NP(=O)(CCN(CCO)CCN(CCn1cnc2c(=O)[nH]c(N)nc21)CCP(=O)(N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC)N[C@@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
The InChIKey is WPWMGHNRMWDLPZ-KBQHETQHSA-N. The full InChI is InChI=1S/C59H81N11O12P2/c1-5-79-55(73)48(39-44-21-13-9-14-22-44)64-83(77,65-49(56(74)80-6-2)40-45-23-15-10-16-24-45)37-34-68(31-32-70-43-61-52-53(70)62-59(60)63-54(52)72)29-30-69(33-36-71)35-38-84(78,66-50(57(75)81-7-3)41-46-25-17-11-18-26-46)67-51(58(76)82-8-4)42-47-27-19-12-20-28-47/h9-28,43,48-51,71H,5-8,29-42H2,1-4H3,(H2,64,65,77)(H2,66,67,78)(H3,60,62,63,72)/t48-,49-,50-,51-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate?
ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate has a molecular weight of 1198.31 g/mol, XLogP of 4.74, 38 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-[2-bis[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphorylethyl-(2-hydroxyethyl)amino]ethyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate is sourced from PubChem (CID 137090912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).