2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C85H120N18O42P4S2 — CID 59080990

About 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 59080990) has the molecular formula C85H120N18O42P4S2 and a molecular weight of 2254.01 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 59080990
• Molecular Formula: C85H120N18O42P4S2
• Molecular Weight: 2254.01 g/mol
• Exact Mass: 2252.62
• IUPAC Name: 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: COCCOCC(=O)N(CCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)nc(O)c3n2)C(=O)OCc2ccc(OP3(=O)OCC(OP(=O)(O)O)CO3)c(C(=O)OCC(=O)N(C)C)c2)cc1)C(=O)O)CCOCCOCCOCCNC(=O)COCCc1cc(COC(=O)N2C(CCP(=O)(O)O)C(O)C(O)C2c2c[nH]c3c(=O)[nH]c(N)nc23)ccc1SSCC(N)C(=O)NCCOP(=O)(O)O
• InChI: InChI=1S/C85H120N18O42P4S2/c1-100(2)67(106)49-138-81(116)58-39-52(4-11-63(58)145-149(128)142-45-57(46-143-149)144-148(125,126)127)44-139-84(117)102(42-55-40-93-75-71(94-55)79(113)99-83(88)97-75)56-8-6-53(7-9-56)76(110)95-61(80(114)115)10-13-65(104)89-16-22-130-29-33-134-35-31-132-25-19-101(68(107)48-137-28-27-129-3)20-26-133-32-36-135-34-30-131-23-17-90-66(105)47-136-21-14-54-38-51(5-12-64(54)151-150-50-60(86)77(111)91-18-24-141-147(122,123)124)43-140-85(118)103-62(15-37-146(119,120)121)73(108)74(109)72(103)59-41-92-70-69(59)96-82(87)98-78(70)112/h4-9,11-12,38-41,57,60-62,72-74,92,108-109H,10,13-37,42-50,86H2,1-3H3,(H,89,104)(H,90,105)(H,91,111)(H,95,110)(H,114,115)(H2,119,120,121)(H2,122,123,124)(H2,125,126,127)(H3,87,96,98,112)(H3,88,93,97,99,113)
• InChIKey: XZOCFTVIKVXISH-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 850.43 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 45
• Rotatable Bonds: 67
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2254.01
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 59080990) is 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is COCCOCC(=O)N(CCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)nc(O)c3n2)C(=O)OCc2ccc(OP3(=O)OCC(OP(=O)(O)O)CO3)c(C(=O)OCC(=O)N(C)C)c2)cc1)C(=O)O)CCOCCOCCOCCNC(=O)COCCc1cc(COC(=O)N2C(CCP(=O)(O)O)C(O)C(O)C2c2c[nH]c3c(=O)[nH]c(N)nc23)ccc1SSCC(N)C(=O)NCCOP(=O)(O)O.

What is the InChIKey of 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is XZOCFTVIKVXISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H120N18O42P4S2/c1-100(2)67(106)49-138-81(116)58-39-52(4-11-63(58)145-149(128)142-45-57(46-143-149)144-148(125,126)127)44-139-84(117)102(42-55-40-93-75-71(94-55)79(113)99-83(88)97-75)56-8-6-53(7-9-56)76(110)95-61(80(114)115)10-13-65(104)89-16-22-130-29-33-134-35-31-132-25-19-101(68(107)48-137-28-27-129-3)20-26-133-32-36-135-34-30-131-23-17-90-66(105)47-136-21-14-54-38-51(5-12-64(54)151-150-50-60(86)77(111)91-18-24-141-147(122,123)124)43-140-85(118)103-62(15-37-146(119,120)121)73(108)74(109)72(103)59-41-92-70-69(59)96-82(87)98-78(70)112/h4-9,11-12,38-41,57,60-62,72-74,92,108-109H,10,13-37,42-50,86H2,1-3H3,(H,89,104)(H,90,105)(H,91,111)(H,95,110)(H,114,115)(H2,119,120,121)(H2,122,123,124)(H2,125,126,127)(H3,87,96,98,112)(H3,88,93,97,99,113).

What are the key properties of 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 2254.01 g/mol, XLogP of -0.85, 67 rotatable bonds, 19 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-hydroxypteridin-6-yl)methyl-[[3-[2-(dimethylamino)-2-oxoethoxy]carbonyl-4-[(2-oxo-5-phosphonooxy-1,3,2λ5-dioxaphosphinan-2-yl)oxy]phenyl]methoxycarbonyl]amino]benzoyl]amino]-5-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[5-[[2-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxy-5-(2-phosphonoethyl)pyrrolidine-1-carbonyl]oxymethyl]-2-[[2-amino-3-oxo-3-(2-phosphonooxyethylamino)propyl]disulfanyl]phenyl]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-methoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 59080990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).