N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide

C25H23N7O10S2 — CID 10349233

IUPACN-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide
SMILESO=c1c2[nH]c(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2n(CC2CC2)c(=O)n1CC1CC1
InChIInChI=1S/C25H23N7O10S2/c33-23-21-22(28(13-15-1-2-15)25(34)29(23)14-16-3-4-16)27-24(26-21)32(43(39,40)19-9-5-17(6-10-19)30(35)36)44(41,42)20-11-7-18(8-12-20)31(37)38/h5-12,15-16H,1-4,13-14H2,(H,26,27)
InChIKeyCUTNSPCPJMHGQC-UHFFFAOYSA-N
MW645.63 g/mol
LogP2.11
Rot. Bonds11

About N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide

N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide (PubChem CID 10349233) has the molecular formula C25H23N7O10S2 and a molecular weight of 645.63 g/mol. Its IUPAC name is N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide
PubChem CID10349233
Molecular FormulaC25H23N7O10S2
Molecular Weight645.63 g/mol
Exact Mass645.09
IUPAC NameN-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide
SMILESO=c1c2[nH]c(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2n(CC2CC2)c(=O)n1CC1CC1
InChIInChI=1S/C25H23N7O10S2/c33-23-21-22(28(13-15-1-2-15)25(34)29(23)14-16-3-4-16)27-24(26-21)32(43(39,40)19-9-5-17(6-10-19)30(35)36)44(41,42)20-11-7-18(8-12-20)31(37)38/h5-12,15-16H,1-4,13-14H2,(H,26,27)
InChIKeyCUTNSPCPJMHGQC-UHFFFAOYSA-N
XLogP2.11
TPSA230.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.63
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide (CID 10349233) is N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide is O=c1c2[nH]c(N(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)nc2n(CC2CC2)c(=O)n1CC1CC1.
What is the InChIKey of N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
The InChIKey is CUTNSPCPJMHGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O10S2/c33-23-21-22(28(13-15-1-2-15)25(34)29(23)14-16-3-4-16)27-24(26-21)32(43(39,40)19-9-5-17(6-10-19)30(35)36)44(41,42)20-11-7-18(8-12-20)31(37)38/h5-12,15-16H,1-4,13-14H2,(H,26,27).
What are the key properties of N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide?
N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide has a molecular weight of 645.63 g/mol, XLogP of 2.11, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(cyclopropylmethyl)-2,6-dioxo-7H-purin-8-yl]-4-nitro-N-(4-nitrophenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 10349233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).