[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid

C21H25F6N5O6P2S — CID 24886714

IUPAC[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCCOc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OC(P(=O)(O)CC(F)(F)F)P(=O)(O)CC(F)(F)F)cc1
InChIInChI=1S/C21H25F6N5O6P2S/c1-3-37-13-4-6-14(7-5-13)41-17-15-16(30-18(28)31-17)32(11-29-15)8-12(2)38-19(39(33,34)9-20(22,23)24)40(35,36)10-21(25,26)27/h4-7,11-12,19H,3,8-10H2,1-2H3,(H,33,34)(H,35,36)(H2,28,30,31)
InChIKeyPMKKHIAQJQEXGF-UHFFFAOYSA-N
MW651.46 g/mol
LogP5.31
Rot. Bonds12

About [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid

[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid (PubChem CID 24886714) has the molecular formula C21H25F6N5O6P2S and a molecular weight of 651.46 g/mol. Its IUPAC name is [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid.

Molecular Properties

Compound Name[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid
PubChem CID24886714
Molecular FormulaC21H25F6N5O6P2S
Molecular Weight651.46 g/mol
Exact Mass651.09
IUPAC Name[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid
SMILESCCOc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OC(P(=O)(O)CC(F)(F)F)P(=O)(O)CC(F)(F)F)cc1
InChIInChI=1S/C21H25F6N5O6P2S/c1-3-37-13-4-6-14(7-5-13)41-17-15-16(30-18(28)31-17)32(11-29-15)8-12(2)38-19(39(33,34)9-20(22,23)24)40(35,36)10-21(25,26)27/h4-7,11-12,19H,3,8-10H2,1-2H3,(H,33,34)(H,35,36)(H2,28,30,31)
InChIKeyPMKKHIAQJQEXGF-UHFFFAOYSA-N
XLogP5.31
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.46
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid with MolForge

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Related Compounds

Alamifovir
CID 491022
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(3-methoxyphenyl)sulfanyl-purin-2-amine
CID 492962
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(2-methoxyphenyl)sulfanyl-purin-2-amine
CID 492963
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-ethoxyphenyl)sulfanyl-purin-2-amine
CID 492964
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-propoxyphenyl)sulfanyl-purin-2-amine
CID 492965
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isopropoxyphenyl)sulfanyl-purin-2-amine
CID 492966
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-butoxyphenyl)sulfanyl-purin-2-amine
CID 492967
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-(4-isobutoxyphenyl)sulfanyl-purin-2-amine
CID 492968
9-[2-[Bis(2,2,2-trifluoroethoxy)phosphorylmethoxy]ethyl]-6-[4-(trifluoromethoxy)phenyl]sulfanyl-purin-2-amine
CID 492969
Sodium 2-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]ethoxymethyl-(2,2,2-trifluoroethoxy)phosphinate
CID 23690742
8-(2-Iodo-5-methoxy-phenylsulfanyl)-9-(3-isopropylamino-propyl)-9H-purin-6-ylamine H3PO4
CID 11548874
9-(2-Isopropoxy-ethyl)-8-(3-methoxy-phenylsulfanyl)-9H-purin-6-ylamine
CID 11428346

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid?
The IUPAC name of [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid (CID 24886714) is [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid.
What is the SMILES notation for [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid?
The canonical SMILES for [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid is CCOc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OC(P(=O)(O)CC(F)(F)F)P(=O)(O)CC(F)(F)F)cc1.
What is the InChIKey of [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid?
The InChIKey is PMKKHIAQJQEXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F6N5O6P2S/c1-3-37-13-4-6-14(7-5-13)41-17-15-16(30-18(28)31-17)32(11-29-15)8-12(2)38-19(39(33,34)9-20(22,23)24)40(35,36)10-21(25,26)27/h4-7,11-12,19H,3,8-10H2,1-2H3,(H,33,34)(H,35,36)(H2,28,30,31).
What are the key properties of [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid?
[1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid has a molecular weight of 651.46 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-6-(4-ethoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxy-[hydroxy(2,2,2-trifluoroethyl)phosphoryl]methyl]-(2,2,2-trifluoroethyl)phosphinic acid is sourced from PubChem (CID 24886714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).