tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C16H11ClN7Na4O20P3 — CID 172873382

About tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 172873382) has the molecular formula C16H11ClN7Na4O20P3 and a molecular weight of 841.63 g/mol. Its IUPAC name is tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 172873382
• Molecular Formula: C16H11ClN7Na4O20P3
• Molecular Weight: 841.63 g/mol
• Exact Mass: 840.86
• IUPAC Name: tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: O=c1[nH]c(Cl)nc2c1ncn2C1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C2OC3(OC21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H15ClN7O20P3.4Na/c17-15-19-12-9(13(25)20-15)18-4-21(12)14-11-10(6(40-14)3-39-46(35,36)44-47(37,38)43-45(32,33)34)41-16(42-11)7(23(28)29)1-5(22(26)27)2-8(16)24(30)31;;;;/h1-2,4-6,10-11,14H,3H2,(H,35,36)(H,37,38)(H,19,20,25)(H2,32,33,34);;;;/q;4*+1/p-4
• InChIKey: UODAZXIWRVKBEQ-UHFFFAOYSA-J
• XLogP: -15.04
• TPSA: 391.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.63
LogP ≤ 5	-15.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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 tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 172873382) is tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is O=c1[nH]c(Cl)nc2c1ncn2C1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])C2OC3(OC21)C([N+](=O)[O-])=CC([N+](=O)[O-])C=C3[N+](=O)[O-].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is UODAZXIWRVKBEQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H15ClN7O20P3.4Na/c17-15-19-12-9(13(25)20-15)18-4-21(12)14-11-10(6(40-14)3-39-46(35,36)44-47(37,38)43-45(32,33)34)41-16(42-11)7(23(28)29)1-5(22(26)27)2-8(16)24(30)31;;;;/h1-2,4-6,10-11,14H,3H2,(H,35,36)(H,37,38)(H,19,20,25)(H2,32,33,34);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 841.63 g/mol, XLogP of -15.04, 11 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;[[[4-(2-chloro-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-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 172873382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).