[[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C46H57N6O17P3 — CID 121487842

About [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487842) has the molecular formula C46H57N6O17P3 and a molecular weight of 1058.91 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121487842
• Molecular Formula: C46H57N6O17P3
• Molecular Weight: 1058.91 g/mol
• Exact Mass: 1058.30
• IUPAC Name: [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: CCN(CC)c1cc2c(cc1C)C1(OC(=O)c3cc(C(=O)NCCCCC#Cc4cn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]5O)c(=O)nc4N)ccc31)c1cc(C)c(N(CC)CC)cc1O2
• InChI: InChI=1S/C46H57N6O17P3/c1-7-50(8-2)36-23-39-34(19-27(36)5)46(35-20-28(6)37(24-40(35)66-39)51(9-3)10-4)33-17-16-29(21-32(33)44(55)67-46)42(54)48-18-14-12-11-13-15-30-25-52(45(56)49-41(30)47)43-38(53)22-31(65-43)26-64-71(60,61)69-72(62,63)68-70(57,58)59/h16-17,19-21,23-25,31,38,43,53H,7-12,14,18,22,26H2,1-6H3,(H,48,54)(H,60,61)(H,62,63)(H2,47,49,56)(H2,57,58,59)/t31-,38+,43+/m0/s1
• InChIKey: AWSHSAOTMOIJLP-QMQHJQPISA-N
• XLogP: 5.65
• TPSA: 321.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.91
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487842) is [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CCN(CC)c1cc2c(cc1C)C1(OC(=O)c3cc(C(=O)NCCCCC#Cc4cn([C@@H]5O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C[C@H]5O)c(=O)nc4N)ccc31)c1cc(C)c(N(CC)CC)cc1O2.

What is the InChIKey of [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is AWSHSAOTMOIJLP-QMQHJQPISA-N. The full InChI is InChI=1S/C46H57N6O17P3/c1-7-50(8-2)36-23-39-34(19-27(36)5)46(35-20-28(6)37(24-40(35)66-39)51(9-3)10-4)33-17-16-29(21-32(33)44(55)67-46)42(54)48-18-14-12-11-13-15-30-25-52(45(56)49-41(30)47)43-38(53)22-31(65-43)26-64-71(60,61)69-72(62,63)68-70(57,58)59/h16-17,19-21,23-25,31,38,43,53H,7-12,14,18,22,26H2,1-6H3,(H,48,54)(H,60,61)(H,62,63)(H2,47,49,56)(H2,57,58,59)/t31-,38+,43+/m0/s1.

What are the key properties of [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1058.91 g/mol, XLogP of 5.65, 19 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,4R,5R)-5-[4-amino-5-[6-[[3',6'-bis(diethylamino)-2',7'-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hex-1-ynyl]-2-oxopyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).