[[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C48H59N6O22P3 — CID 121487641

About [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487641) has the molecular formula C48H59N6O22P3 and a molecular weight of 1164.94 g/mol. Its IUPAC name is [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121487641
• Molecular Formula: C48H59N6O22P3
• Molecular Weight: 1164.94 g/mol
• Exact Mass: 1164.29
• IUPAC Name: [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(CCCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NCCCCCC(=O)N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C48H59N6O22P3/c55-30-14-17-34-37(25-30)72-38-26-31(56)15-18-35(38)48(34)33-16-13-29(24-32(33)46(62)74-48)45(61)51-22-9-2-5-11-41(58)49-20-7-1-4-10-40(57)50-21-8-3-6-12-42(59)52-36-27-44(54-23-19-43(60)53-47(54)63)73-39(36)28-71-78(67,68)76-79(69,70)75-77(64,65)66/h13-19,23-26,36,39,44,55-56H,1-12,20-22,27-28H2,(H,49,58)(H,50,57)(H,51,61)(H,52,59)(H,67,68)(H,69,70)(H,53,60,63)(H2,64,65,66)/t36-,39+,44+/m0/s1
• InChIKey: QEBJTQFHSBPIBL-ZKTYMTAPSA-N
• XLogP: 3.97
• TPSA: 416.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.94
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487641) is [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(CCCCCNC(=O)CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NCCCCCC(=O)N[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is QEBJTQFHSBPIBL-ZKTYMTAPSA-N. The full InChI is InChI=1S/C48H59N6O22P3/c55-30-14-17-34-37(25-30)72-38-26-31(56)15-18-35(38)48(34)33-16-13-29(24-32(33)46(62)74-48)45(61)51-22-9-2-5-11-41(58)49-20-7-1-4-10-40(57)50-21-8-3-6-12-42(59)52-36-27-44(54-23-19-43(60)53-47(54)63)73-39(36)28-71-78(67,68)76-79(69,70)75-77(64,65)66/h13-19,23-26,36,39,44,55-56H,1-12,20-22,27-28H2,(H,49,58)(H,50,57)(H,51,61)(H,52,59)(H,67,68)(H,69,70)(H,53,60,63)(H2,64,65,66)/t36-,39+,44+/m0/s1.

What are the key properties of [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1164.94 g/mol, XLogP of 3.97, 28 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-3-[6-[6-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoylamino]hexanoylamino]hexanoylamino]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).