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

C39H45N6O21P3 — CID 10312915

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

[[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10312915) has the molecular formula C39H45N6O21P3 and a molecular weight of 1026.73 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 10312915
• Molecular Formula: C39H45N6O21P3
• Molecular Weight: 1026.73 g/mol
• Exact Mass: 1026.19
• IUPAC Name: [[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)NCCCCNc1cnn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1
• InChI: InChI=1S/C39H45N6O21P3/c46-22-8-11-25-28(17-22)62-29-18-23(47)9-12-26(29)39(25)27-16-21(7-10-24(27)37(52)64-39)35(51)42-15-3-1-2-6-32(48)41-14-5-4-13-40-31-19-43-45(38(53)44-31)36-34(50)33(49)30(63-36)20-61-68(57,58)66-69(59,60)65-67(54,55)56/h7-12,16-19,30,33-34,36,46-47,49-50H,1-6,13-15,20H2,(H,41,48)(H,42,51)(H,57,58)(H,59,60)(H,40,44,53)(H2,54,55,56)/t30-,33-,34-,36-/m1/s1
• InChIKey: GVJCAIKHYIQYAF-UTBREEANSA-N
• XLogP: 1.88
• TPSA: 403.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.73
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of [[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 10312915) is [[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(CCCCCNC(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)NCCCCNc1cnn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1.

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

The InChIKey is GVJCAIKHYIQYAF-UTBREEANSA-N. The full InChI is InChI=1S/C39H45N6O21P3/c46-22-8-11-25-28(17-22)62-29-18-23(47)9-12-26(29)39(25)27-16-21(7-10-24(27)37(52)64-39)35(51)42-15-3-1-2-6-32(48)41-14-5-4-13-40-31-19-43-45(38(53)44-31)36-34(50)33(49)30(63-36)20-61-68(57,58)66-69(59,60)65-67(54,55)56/h7-12,16-19,30,33-34,36,46-47,49-50H,1-6,13-15,20H2,(H,41,48)(H,42,51)(H,57,58)(H,59,60)(H,40,44,53)(H2,54,55,56)/t30-,33-,34-,36-/m1/s1.

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

[[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1026.73 g/mol, XLogP of 1.88, 21 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[5-[4-[6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoylamino]butylamino]-3-oxo-1,2,4-triazin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10312915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).