(3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate

C18H13N5O7S — CID 11189956

IUPAC(3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
SMILESCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2c1=O
InChIInChI=1S/C18H13N5O7S/c1-22-17(24)14-16(21-18(22)25)20-15(19-14)10-5-7-13(8-6-10)31(28,29)30-12-4-2-3-11(9-12)23(26)27/h2-9H,1H3,(H,19,20)(H,21,25)
InChIKeyVZMPXRPOYBIXJK-UHFFFAOYSA-N
MW443.40 g/mol
LogP1.29
Rot. Bonds5

About (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate

(3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate (PubChem CID 11189956) has the molecular formula C18H13N5O7S and a molecular weight of 443.40 g/mol. Its IUPAC name is (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
PubChem CID11189956
Molecular FormulaC18H13N5O7S
Molecular Weight443.40 g/mol
Exact Mass443.05
IUPAC Name(3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
SMILESCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2c1=O
InChIInChI=1S/C18H13N5O7S/c1-22-17(24)14-16(21-18(22)25)20-15(19-14)10-5-7-13(8-6-10)31(28,29)30-12-4-2-3-11(9-12)23(26)27/h2-9H,1H3,(H,19,20)(H,21,25)
InChIKeyVZMPXRPOYBIXJK-UHFFFAOYSA-N
XLogP1.29
TPSA170.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate
CID 11464918
(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
CID 162317820
CID 162317820
(3-nitrophenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 52561299
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
6,11-dimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
CID 135859945
(3-nitrophenyl) 4-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-3-ium-5-ylidene)carbamoyl]benzenesulfonate
CID 75094744
methyl (E)-2-cyano-3-[3-(3-nitrophenyl)sulfonyloxyphenyl]prop-2-enoate
CID 19203835

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
The IUPAC name of (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate (CID 11189956) is (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate.
What is the SMILES notation for (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
The canonical SMILES for (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate is Cn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2c1=O.
What is the InChIKey of (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
The InChIKey is VZMPXRPOYBIXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O7S/c1-22-17(24)14-16(21-18(22)25)20-15(19-14)10-5-7-13(8-6-10)31(28,29)30-12-4-2-3-11(9-12)23(26)27/h2-9H,1H3,(H,19,20)(H,21,25).
What are the key properties of (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate?
(3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate has a molecular weight of 443.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-(1-methyl-2,6-dioxo-3,7-dihydropurin-8-yl)benzenesulfonate is sourced from PubChem (CID 11189956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).