[[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H16BrN8O20P3 — CID 172873740

About [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 172873740) has the molecular formula C16H16BrN8O20P3 and a molecular weight of 813.17 g/mol. Its IUPAC name is [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 172873740
• Molecular Formula: C16H16BrN8O20P3
• Molecular Weight: 813.17 g/mol
• Exact Mass: 811.89
• IUPAC Name: [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1nc2c(nc(Br)n2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(OC32)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C4[N+](=O)[O-])c(=O)[nH]1
• InChI: InChI=1S/C16H16BrN8O20P3/c17-14-19-8-11(20-15(18)21-12(8)26)22(14)13-10-9(5(41-13)3-40-47(36,37)45-48(38,39)44-46(33,34)35)42-16(43-10)6(24(29)30)1-4(23(27)28)2-7(16)25(31)32/h1-2,4-5,9-10,13H,3H2,(H,36,37)(H,38,39)(H2,33,34,35)(H3,18,20,21,26)
• InChIKey: UZLDWSBATJAWEV-UHFFFAOYSA-N
• XLogP: -0.83
• TPSA: 406.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.17
LogP ≤ 5	-0.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 172873740) is [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(nc(Br)n2C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C3OC4(OC32)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C4[N+](=O)[O-])c(=O)[nH]1.

What is the InChIKey of [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is UZLDWSBATJAWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN8O20P3/c17-14-19-8-11(20-15(18)21-12(8)26)22(14)13-10-9(5(41-13)3-40-47(36,37)45-48(38,39)44-46(33,34)35)42-16(43-10)6(24(29)30)1-4(23(27)28)2-7(16)25(31)32/h1-2,4-5,9-10,13H,3H2,(H,36,37)(H,38,39)(H2,33,34,35)(H3,18,20,21,26).

What are the key properties of [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 813.17 g/mol, XLogP of -0.83, 11 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-1',3',5'-trinitrospiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 172873740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).