2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid

C83H114N14O50P6S4 — CID 158431801

About 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid

2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid (PubChem CID 158431801) has the molecular formula C83H114N14O50P6S4 and a molecular weight of 2421.99 g/mol. Its IUPAC name is 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid
• PubChem CID: 158431801
• Molecular Formula: C83H114N14O50P6S4
• Molecular Weight: 2421.99 g/mol
• Exact Mass: 2420.41
• IUPAC Name: 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid
• SMILES: NC(CCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.O=C(O)CC(NC(=O)C(CC(=O)O)NC(=O)CCCCCNC(=O)C(CCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C49H62N7O26P3S2.C34H52N7O24P3S2/c57-37-24-41(80-38(37)27-79-84(74,75)82-85(76,77)81-83(71,72)73)56-25-28(44(64)55-48(56)69)10-8-19-50-39(58)17-21-87-86-20-9-15-34(54-49(70)78-26-33-31-13-5-3-11-29(31)30-12-4-6-14-32(30)33)45(65)51-18-7-1-2-16-40(59)52-35(22-42(60)61)46(66)53-36(47(67)68)23-43(62)63;35-20(31(50)37-10-3-1-2-8-26(44)38-21(14-28(45)46)32(51)39-22(33(52)53)15-29(47)48)7-5-12-69-70-13-9-25(43)36-11-4-6-19-17-41(34(54)40-30(19)49)27-16-23(42)24(63-27)18-62-67(58,59)65-68(60,61)64-66(55,56)57/h3-6,11-14,25,33-38,41,57H,1-2,7,9,15-24,26-27H2,(H,50,58)(H,51,65)(H,52,59)(H,53,66)(H,54,70)(H,60,61)(H,62,63)(H,67,68)(H,74,75)(H,76,77)(H,55,64,69)(H2,71,72,73);17,20-24,27,42H,1-3,5,7-16,18,35H2,(H,36,43)(H,37,50)(H,38,44)(H,39,51)(H,45,46)(H,47,48)(H,52,53)(H,58,59)(H,60,61)(H,40,49,54)(H2,55,56,57)
• InChIKey: HBTCFRKUAKKUJA-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 1009.23 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 43
• Rotatable Bonds: 67
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2421.99
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	43

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid (CID 158431801) is 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid is NC(CCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)C(=O)NCCCCCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.O=C(O)CC(NC(=O)C(CC(=O)O)NC(=O)CCCCCNC(=O)C(CCCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid?

The InChIKey is HBTCFRKUAKKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N7O26P3S2.C34H52N7O24P3S2/c57-37-24-41(80-38(37)27-79-84(74,75)82-85(76,77)81-83(71,72)73)56-25-28(44(64)55-48(56)69)10-8-19-50-39(58)17-21-87-86-20-9-15-34(54-49(70)78-26-33-31-13-5-3-11-29(31)30-12-4-6-14-32(30)33)45(65)51-18-7-1-2-16-40(59)52-35(22-42(60)61)46(66)53-36(47(67)68)23-43(62)63;35-20(31(50)37-10-3-1-2-8-26(44)38-21(14-28(45)46)32(51)39-22(33(52)53)15-29(47)48)7-5-12-69-70-13-9-25(43)36-11-4-6-19-17-41(34(54)40-30(19)49)27-16-23(42)24(63-27)18-62-67(58,59)65-68(60,61)64-66(55,56)57/h3-6,11-14,25,33-38,41,57H,1-2,7,9,15-24,26-27H2,(H,50,58)(H,51,65)(H,52,59)(H,53,66)(H,54,70)(H,60,61)(H,62,63)(H,67,68)(H,74,75)(H,76,77)(H,55,64,69)(H2,71,72,73);17,20-24,27,42H,1-3,5,7-16,18,35H2,(H,36,43)(H,37,50)(H,38,44)(H,39,51)(H,45,46)(H,47,48)(H,52,53)(H,58,59)(H,60,61)(H,40,49,54)(H2,55,56,57).

What are the key properties of 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid?

2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid has a molecular weight of 2421.99 g/mol, XLogP of -1.31, 67 rotatable bonds, 28 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 158431801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).