bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid

C37H37F6N10O5PS2 — CID 87517253

IUPACbis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(OC3(Cn4cnc5c(Sc6ccc(C)cc6)nc(N)nc54)CC3CC(F)(F)F)P(=O)(O)O)CC2CC(F)(F)F)cc1
InChIInChI=1S/C37H37F6N10O5PS2/c1-19-3-7-23(8-4-19)60-29-25-27(48-31(44)50-29)52(17-46-25)15-34(11-21(34)13-36(38,39)40)57-33(59(54,55)56)58-35(12-22(35)14-37(41,42)43)16-53-18-47-26-28(53)49-32(45)51-30(26)61-24-9-5-20(2)6-10-24/h3-10,17-18,21-22,33H,11-16H2,1-2H3,(H2,44,48,50)(H2,45,49,51)(H2,54,55,56)
InChIKeySIUVFCNSLNPIFS-UHFFFAOYSA-N
MW910.86 g/mol
LogP7.67
Rot. Bonds15

About bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid

bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid (PubChem CID 87517253) has the molecular formula C37H37F6N10O5PS2 and a molecular weight of 910.86 g/mol. Its IUPAC name is bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid.

Molecular Properties

Compound Namebis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid
PubChem CID87517253
Molecular FormulaC37H37F6N10O5PS2
Molecular Weight910.86 g/mol
Exact Mass910.20
IUPAC Namebis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(OC3(Cn4cnc5c(Sc6ccc(C)cc6)nc(N)nc54)CC3CC(F)(F)F)P(=O)(O)O)CC2CC(F)(F)F)cc1
InChIInChI=1S/C37H37F6N10O5PS2/c1-19-3-7-23(8-4-19)60-29-25-27(48-31(44)50-29)52(17-46-25)15-34(11-21(34)13-36(38,39)40)57-33(59(54,55)56)58-35(12-22(35)14-37(41,42)43)16-53-18-47-26-28(53)49-32(45)51-30(26)61-24-9-5-20(2)6-10-24/h3-10,17-18,21-22,33H,11-16H2,1-2H3,(H2,44,48,50)(H2,45,49,51)(H2,54,55,56)
InChIKeySIUVFCNSLNPIFS-UHFFFAOYSA-N
XLogP7.67
TPSA215.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.86
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid?
The IUPAC name of bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid (CID 87517253) is bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid.
What is the SMILES notation for bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid?
The canonical SMILES for bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(OC3(Cn4cnc5c(Sc6ccc(C)cc6)nc(N)nc54)CC3CC(F)(F)F)P(=O)(O)O)CC2CC(F)(F)F)cc1.
What is the InChIKey of bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid?
The InChIKey is SIUVFCNSLNPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F6N10O5PS2/c1-19-3-7-23(8-4-19)60-29-25-27(48-31(44)50-29)52(17-46-25)15-34(11-21(34)13-36(38,39)40)57-33(59(54,55)56)58-35(12-22(35)14-37(41,42)43)16-53-18-47-26-28(53)49-32(45)51-30(26)61-24-9-5-20(2)6-10-24/h3-10,17-18,21-22,33H,11-16H2,1-2H3,(H2,44,48,50)(H2,45,49,51)(H2,54,55,56).
What are the key properties of bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid?
bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid has a molecular weight of 910.86 g/mol, XLogP of 7.67, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]-2-(2,2,2-trifluoroethyl)cyclopropyl]oxy]methylphosphonic acid is sourced from PubChem (CID 87517253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).