2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C79H106N13O40P3S4 — CID 90733911

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 90733911) has the molecular formula C79H106N13O40P3S4 and a molecular weight of 2098.96 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 90733911
• Molecular Formula: C79H106N13O40P3S4
• Molecular Weight: 2098.96 g/mol
• Exact Mass: 2097.48
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CCCOCCOCC(=O)N(CCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=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)CSSc1cc2c(cc1SSCC(=O)O)COP(=O)(OCC1OC(n3c(O)cc(=O)[nH]c3=O)C(O)C1O)OC2
• InChI: InChI=1S/C79H106N13O40P3S4/c1-4-17-115-30-31-122-44-66(98)90(16-21-119-25-29-121-27-23-117-19-14-82-63(95)46-136-138-59-33-50-39-125-134(113,126-40-51(50)34-60(59)139-137-47-67(99)100)129-43-58-69(101)70(102)74(130-58)92-64(96)35-62(94)86-78(92)108)15-20-118-24-28-120-26-22-116-18-13-81-61(93)12-10-56(75(105)106)85-72(103)49-6-8-53(9-7-49)91(37-52-36-83-71-68(84-52)73(104)88-77(80)87-71)79(109)124-38-48-5-11-57(55(32-48)76(107)123-45-65(97)89(2)3)132-135(114)127-41-54(42-128-135)131-133(110,111)112/h5-9,11,32-36,54,56,58,69-70,74,96,101-102H,4,10,12-31,37-47H2,1-3H3,(H,81,93)(H,82,95)(H,85,103)(H,99,100)(H,105,106)(H,86,94,108)(H2,110,111,112)(H3,80,83,87,88,104)
• InChIKey: KPZIQLNZQRACQD-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 710.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 45
• Rotatable Bonds: 61
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2098.96
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'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-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 90733911) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CCCOCCOCC(=O)N(CCOCCOCCOCCNC(=O)CCC(NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=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)CSSc1cc2c(cc1SSCC(=O)O)COP(=O)(OCC1OC(n3c(O)cc(=O)[nH]c3=O)C(O)C1O)OC2.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is KPZIQLNZQRACQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H106N13O40P3S4/c1-4-17-115-30-31-122-44-66(98)90(16-21-119-25-29-121-27-23-117-19-14-82-63(95)46-136-138-59-33-50-39-125-134(113,126-40-51(50)34-60(59)139-137-47-67(99)100)129-43-58-69(101)70(102)74(130-58)92-64(96)35-62(94)86-78(92)108)15-20-118-24-28-120-26-22-116-18-13-81-61(93)12-10-56(75(105)106)85-72(103)49-6-8-53(9-7-49)91(37-52-36-83-71-68(84-52)73(104)88-77(80)87-71)79(109)124-38-48-5-11-57(55(32-48)76(107)123-45-65(97)89(2)3)132-135(114)127-41-54(42-128-135)131-133(110,111)112/h5-9,11,32-36,54,56,58,69-70,74,96,101-102H,4,10,12-31,37-47H2,1-3H3,(H,81,93)(H,82,95)(H,85,103)(H,99,100)(H,105,106)(H,86,94,108)(H2,110,111,112)(H3,80,83,87,88,104).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 2098.96 g/mol, XLogP of 1.77, 61 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-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-[[7-(carboxymethyldisulfanyl)-3-[[3,4-dihydroxy-5-(6-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-8-yl]disulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl-[2-(2-propoxyethoxy)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 90733911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).