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

C32H30N5O18P3S — CID 121487801

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

[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 121487801) has the molecular formula C32H30N5O18P3S and a molecular weight of 897.60 g/mol. Its IUPAC name is [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 121487801
• Molecular Formula: C32H30N5O18P3S
• Molecular Weight: 897.60 g/mol
• Exact Mass: 897.05
• IUPAC Name: [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1ccn([C@H]2C[C@H](NCC(=S)NC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C32H30N5O18P3S/c33-26-7-8-37(31(42)35-26)28-12-22(25(52-28)14-50-57(46,47)55-58(48,49)54-56(43,44)45)34-13-27(59)36-29(40)15-1-4-19-18(9-15)30(41)53-32(19)20-5-2-16(38)10-23(20)51-24-11-17(39)3-6-21(24)32/h1-11,22,25,28,34,38-39H,12-14H2,(H,46,47)(H,48,49)(H2,33,35,42)(H,36,40,59)(H2,43,44,45)/t22-,25+,28+/m0/s1
• InChIKey: CBZMNGPIQOGILQ-UTOLSJPLSA-N
• XLogP: 2.15
• TPSA: 347.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.60
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 121487801) is [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ccn([C@H]2C[C@H](NCC(=S)NC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.

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

The InChIKey is CBZMNGPIQOGILQ-UTOLSJPLSA-N. The full InChI is InChI=1S/C32H30N5O18P3S/c33-26-7-8-37(31(42)35-26)28-12-22(25(52-28)14-50-57(46,47)55-58(48,49)54-56(43,44)45)34-13-27(59)36-29(40)15-1-4-19-18(9-15)30(41)53-32(19)20-5-2-16(38)10-23(20)51-24-11-17(39)3-6-21(24)32/h1-11,22,25,28,34,38-39H,12-14H2,(H,46,47)(H,48,49)(H2,33,35,42)(H,36,40,59)(H2,43,44,45)/t22-,25+,28+/m0/s1.

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

[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 897.60 g/mol, XLogP of 2.15, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-2-sulfanylideneethyl]amino]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 121487801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).