2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid

C66H96N12O41P6S4 — CID 159063994

About 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid

2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid (PubChem CID 159063994) has the molecular formula C66H96N12O41P6S4 and a molecular weight of 2027.65 g/mol. Its IUPAC name is 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
• PubChem CID: 159063994
• Molecular Formula: C66H96N12O41P6S4
• Molecular Weight: 2027.65 g/mol
• Exact Mass: 2026.31
• IUPAC Name: 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
• SMILES: CC(=O)NC(CSSCCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nc(N)[nH]c(=O)c12)C(=O)CCCCCCC(=O)NC(CC(=O)O)C(=O)O.Nc1nc2c(c(C#CCCC(=O)CCSSCC(N)C(=O)CCCCCCC(=O)NC(CC(=O)O)C(=O)O)cn2C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
• InChI: InChI=1S/C34H49N6O21P3S2.C32H47N6O20P3S2/c1-19(41)36-23(24(43)10-4-2-3-5-11-27(45)37-22(33(49)50)14-29(46)47)18-66-65-13-12-21(42)9-7-6-8-20-16-40(31-30(20)32(48)39-34(35)38-31)28-15-25(44)26(59-28)17-58-63(54,55)61-64(56,57)60-62(51,52)53;33-20(22(40)9-3-1-2-4-10-25(42)35-21(31(46)47)13-27(43)44)17-63-62-12-11-19(39)8-6-5-7-18-15-38(29-28(18)30(45)37-32(34)36-29)26-14-23(41)24(56-26)16-55-60(51,52)58-61(53,54)57-59(48,49)50/h16,22-23,25-26,28,44H,2-5,7,9-15,17-18H2,1H3,(H,36,41)(H,37,45)(H,46,47)(H,49,50)(H,54,55)(H,56,57)(H2,51,52,53)(H3,35,38,39,48);15,20-21,23-24,26,41H,1-4,6,8-14,16-17,33H2,(H,35,42)(H,43,44)(H,46,47)(H,51,52)(H,53,54)(H2,48,49,50)(H3,34,36,37,45)
• InChIKey: JYVBAMNDRMHDBF-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 862.76 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 40
• Rotatable Bonds: 57
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2027.65
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	40

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-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid (CID 159063994) is 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid is CC(=O)NC(CSSCCC(=O)CCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c2nc(N)[nH]c(=O)c12)C(=O)CCCCCCC(=O)NC(CC(=O)O)C(=O)O.Nc1nc2c(c(C#CCCC(=O)CCSSCC(N)C(=O)CCCCCCC(=O)NC(CC(=O)O)C(=O)O)cn2C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1.

What is the InChIKey of 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid?

The InChIKey is JYVBAMNDRMHDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N6O21P3S2.C32H47N6O20P3S2/c1-19(41)36-23(24(43)10-4-2-3-5-11-27(45)37-22(33(49)50)14-29(46)47)18-66-65-13-12-21(42)9-7-6-8-20-16-40(31-30(20)32(48)39-34(35)38-31)28-15-25(44)26(59-28)17-58-63(54,55)61-64(56,57)60-62(51,52)53;33-20(22(40)9-3-1-2-4-10-25(42)35-21(31(46)47)13-27(43)44)17-63-62-12-11-19(39)8-6-5-7-18-15-38(29-28(18)30(45)37-32(34)36-29)26-14-23(41)24(56-26)16-55-60(51,52)58-61(53,54)57-59(48,49)50/h16,22-23,25-26,28,44H,2-5,7,9-15,17-18H2,1H3,(H,36,41)(H,37,45)(H,46,47)(H,49,50)(H,54,55)(H,56,57)(H2,51,52,53)(H3,35,38,39,48);15,20-21,23-24,26,41H,1-4,6,8-14,16-17,33H2,(H,35,42)(H,43,44)(H,46,47)(H,51,52)(H,53,54)(H2,48,49,50)(H3,34,36,37,45).

What are the key properties of 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid?

2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid has a molecular weight of 2027.65 g/mol, XLogP of 2.28, 57 rotatable bonds, 22 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid is sourced from PubChem (CID 159063994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).