(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid

C40H36N7O12P — CID 136506685

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid
SMILESC#COP(=O)(OC#C)OCCCCc1ccc(OC(=O)c2ccccc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1
InChIInChI=1S/C40H36N7O12P/c1-3-55-60(54,56-4-2)57-22-8-7-9-25-12-18-29(19-13-25)58-39(53)30-10-5-6-11-32(30)59-33(48)21-20-31(38(51)52)45-36(49)26-14-16-27(17-15-26)42-23-28-24-43-35-34(44-28)37(50)47-40(41)46-35/h1-2,5-6,10-19,24,31,42H,7-9,20-23H2,(H,45,49)(H,51,52)(H3,41,43,46,47,50)/t31-/m0/s1
InChIKeyLPYHOFUEBSCWHF-HKBQPEDESA-N
MW837.74 g/mol
LogP4.36
Rot. Bonds20

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid (PubChem CID 136506685) has the molecular formula C40H36N7O12P and a molecular weight of 837.74 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid
PubChem CID136506685
Molecular FormulaC40H36N7O12P
Molecular Weight837.74 g/mol
Exact Mass837.22
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid
SMILESC#COP(=O)(OC#C)OCCCCc1ccc(OC(=O)c2ccccc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1
InChIInChI=1S/C40H36N7O12P/c1-3-55-60(54,56-4-2)57-22-8-7-9-25-12-18-29(19-13-25)58-39(53)30-10-5-6-11-32(30)59-33(48)21-20-31(38(51)52)45-36(49)26-14-16-27(17-15-26)42-23-28-24-43-35-34(44-28)37(50)47-40(41)46-35/h1-2,5-6,10-19,24,31,42H,7-9,20-23H2,(H,45,49)(H,51,52)(H3,41,43,46,47,50)/t31-/m0/s1
InChIKeyLPYHOFUEBSCWHF-HKBQPEDESA-N
XLogP4.36
TPSA273.34 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.74
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(4-diethynoxyphosphoryloxybutoxycarbonyl)-5-methylphenoxy]-5-oxopentanoic acid
CID 136506692
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[4-[[ethoxy(ethynoxy)phosphoryl]oxymethyl]phenyl]acetyl]phenoxy]-5-oxopentanoic acid
CID 157191629
(2S)-2-[[4-[[2-[2-[4-(diethynoxyphosphoryloxymethyl)phenoxy]carbonylanilino]-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
CID 136596481
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 135883342
(2S)-5-(6-aminohexoxy)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 139935712
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
dibenzyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CID 174524463
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;molybdenum
CID 174873734
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;phosphane
CID 162082079
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-(2-methylprop-2-enoyloxy)ethoxy]-5-oxopentanoic acid
CID 137168440
potassium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;chloride
CID 174962884
lithium;2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydride
CID 174810447

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid (CID 136506685) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid is C#COP(=O)(OC#C)OCCCCc1ccc(OC(=O)c2ccccc2OC(=O)CC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid?
The InChIKey is LPYHOFUEBSCWHF-HKBQPEDESA-N. The full InChI is InChI=1S/C40H36N7O12P/c1-3-55-60(54,56-4-2)57-22-8-7-9-25-12-18-29(19-13-25)58-39(53)30-10-5-6-11-32(30)59-33(48)21-20-31(38(51)52)45-36(49)26-14-16-27(17-15-26)42-23-28-24-43-35-34(44-28)37(50)47-40(41)46-35/h1-2,5-6,10-19,24,31,42H,7-9,20-23H2,(H,45,49)(H,51,52)(H3,41,43,46,47,50)/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid has a molecular weight of 837.74 g/mol, XLogP of 4.36, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[4-(4-diethynoxyphosphoryloxybutyl)phenoxy]carbonylphenoxy]-5-oxopentanoic acid is sourced from PubChem (CID 136506685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).