[3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

C21H22F6N5O4PS — CID 21070077

IUPAC[3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-12-2-4-13(5-3-12)38-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)36-19(37(33,34)35,8-20(22,23)24)9-21(25,26)27/h2-5,11H,6-10H2,1H3,(H2,28,30,31)(H2,33,34,35)
InChIKeyFUBRRRPRJMVMOW-UHFFFAOYSA-N
MW585.47 g/mol
LogP5.20
Rot. Bonds9

About [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid

[3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (PubChem CID 21070077) has the molecular formula C21H22F6N5O4PS and a molecular weight of 585.47 g/mol. Its IUPAC name is [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
PubChem CID21070077
Molecular FormulaC21H22F6N5O4PS
Molecular Weight585.47 g/mol
Exact Mass585.10
IUPAC Name[3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid
SMILESCc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)CC2)cc1
InChIInChI=1S/C21H22F6N5O4PS/c1-12-2-4-13(5-3-12)38-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)36-19(37(33,34)35,8-20(22,23)24)9-21(25,26)27/h2-5,11H,6-10H2,1H3,(H2,28,30,31)(H2,33,34,35)
InChIKeyFUBRRRPRJMVMOW-UHFFFAOYSA-N
XLogP5.20
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.47
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The IUPAC name of [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid (CID 21070077) is [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is Cc1ccc(Sc2nc(N)nc3c2ncn3CC2(OC(CC(F)(F)F)(CC(F)(F)F)P(=O)(O)O)CC2)cc1.
What is the InChIKey of [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
The InChIKey is FUBRRRPRJMVMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N5O4PS/c1-12-2-4-13(5-3-12)38-16-14-15(30-17(28)31-16)32(11-29-14)10-18(6-7-18)36-19(37(33,34)35,8-20(22,23)24)9-21(25,26)27/h2-5,11H,6-10H2,1H3,(H2,28,30,31)(H2,33,34,35).
What are the key properties of [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid?
[3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid has a molecular weight of 585.47 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[2-amino-6-(4-methylphenyl)sulfanylpurin-9-yl]methyl]cyclopropyl]oxy-1,1,1,5,5,5-hexafluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 21070077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).