(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C31H39F4N8O5P — CID 176591615

IUPAC(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCC(C)OP(=O)(COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F)OC(C)C
InChIInChI=1S/C31H39F4N8O5P/c1-17(2)47-49(45,48-18(3)4)16-46-25-10-21(32)20(9-22(25)33)23-8-19(12-43-15-41-26-29(36)39-14-40-30(26)43)24(11-38-23)42-7-5-6-31(37,13-42)27(44)28(34)35/h8-11,14-15,17-18,27-28,44H,5-7,12-13,16,37H2,1-4H3,(H2,36,39,40)/t27-,31-/m1/s1
InChIKeyINCBXAHRYYEHAF-DLFZDVPBSA-N
MW710.67 g/mol
LogP5.10
Rot. Bonds13

About (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 176591615) has the molecular formula C31H39F4N8O5P and a molecular weight of 710.67 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID176591615
Molecular FormulaC31H39F4N8O5P
Molecular Weight710.67 g/mol
Exact Mass710.27
IUPAC Name(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESCC(C)OP(=O)(COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F)OC(C)C
InChIInChI=1S/C31H39F4N8O5P/c1-17(2)47-49(45,48-18(3)4)16-46-25-10-21(32)20(9-22(25)33)23-8-19(12-43-15-41-26-29(36)39-14-40-30(26)43)24(11-38-23)42-7-5-6-31(37,13-42)27(44)28(34)35/h8-11,14-15,17-18,27-28,44H,5-7,12-13,16,37H2,1-4H3,(H2,36,39,40)/t27-,31-/m1/s1
InChIKeyINCBXAHRYYEHAF-DLFZDVPBSA-N
XLogP5.10
TPSA176.76 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.67
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol with MolForge

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Related Compounds

[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] dipropan-2-yl phosphate
CID 176591655
[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenyl] methyl carbonate
CID 176591402
(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-[[6-[di(propan-2-yloxy)phosphorylmethylamino]purin-9-yl]methyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 176591617
1-[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]ethyl (4-methylphenyl) carbonate
CID 176591538
(1R)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(5-fluoro-2-pyridinyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 164850545
1-[(3R)-3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-(2,5-difluoro-4-methoxyphenyl)phenyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170347847
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl cyclopropanecarboxylate
CID 176591462
N-[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]-2-phenylacetamide
CID 176591514
[6-[5-[(3R)-3-amino-3-[(1R)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2-fluoro-3-pyridinyl] bis(4-chlorophenyl) phosphate
CID 176591676
icosyl (2S)-2-[[4-[5-[(3S)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]carbonylamino]-3-phenylpropanoate
CID 176591602
5-[2-[2-[2-[2-[[4-[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-4-[(6-aminopurin-9-yl)methyl]-2-pyridinyl]-2,5-difluorophenoxy]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176766593
2-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-(2,5-difluoro-4-methoxyphenyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
CID 170356208

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 176591615) is (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is CC(C)OP(=O)(COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F)OC(C)C.
What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is INCBXAHRYYEHAF-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H39F4N8O5P/c1-17(2)47-49(45,48-18(3)4)16-46-25-10-21(32)20(9-22(25)33)23-8-19(12-43-15-41-26-29(36)39-14-40-30(26)43)24(11-38-23)42-7-5-6-31(37,13-42)27(44)28(34)35/h8-11,14-15,17-18,27-28,44H,5-7,12-13,16,37H2,1-4H3,(H2,36,39,40)/t27-,31-/m1/s1.
What are the key properties of (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
(1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 710.67 g/mol, XLogP of 5.10, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-amino-1-[4-[(6-aminopurin-9-yl)methyl]-6-[4-[di(propan-2-yloxy)phosphorylmethoxy]-2,5-difluorophenyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176591615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).