tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate

C33H38F2N8O8 — CID 167295717

IUPACtert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate
SMILESCOC(O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H38F2N8O8/c1-33(2,3)51-32(48)43-24(40-26-27(43)36-18-37-29(26)50-23-14-13-19(34)16-20(23)35)17-42-15-9-11-22(30(42)46)38-28(45)21(39-31(47)49-6)10-7-8-12-25(44)41(4)5/h8-9,11-16,18,21,31,39,47H,7,10,17H2,1-6H3,(H,38,45)/b12-8+/t21-,31?/m0/s1
InChIKeyUSVMQIMYDMHBPO-NZPNKPILSA-N
MW712.71 g/mol
LogP3.13
Rot. Bonds13

About tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate

tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate (PubChem CID 167295717) has the molecular formula C33H38F2N8O8 and a molecular weight of 712.71 g/mol. Its IUPAC name is tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate
PubChem CID167295717
Molecular FormulaC33H38F2N8O8
Molecular Weight712.71 g/mol
Exact Mass712.28
IUPAC Nametert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate
SMILESCOC(O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C33H38F2N8O8/c1-33(2,3)51-32(48)43-24(40-26-27(43)36-18-37-29(26)50-23-14-13-19(34)16-20(23)35)17-42-15-9-11-22(30(42)46)38-28(45)21(39-31(47)49-6)10-7-8-12-25(44)41(4)5/h8-9,11-16,18,21,31,39,47H,7,10,17H2,1-6H3,(H,38,45)/b12-8+/t21-,31?/m0/s1
InChIKeyUSVMQIMYDMHBPO-NZPNKPILSA-N
XLogP3.13
TPSA192.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.71
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
The IUPAC name of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate (CID 167295717) is tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate.
What is the SMILES notation for tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
The canonical SMILES for tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate is COC(O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3c(Oc4ccc(F)cc4F)ncnc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
The InChIKey is USVMQIMYDMHBPO-NZPNKPILSA-N. The full InChI is InChI=1S/C33H38F2N8O8/c1-33(2,3)51-32(48)43-24(40-26-27(43)36-18-37-29(26)50-23-14-13-19(34)16-20(23)35)17-42-15-9-11-22(30(42)46)38-28(45)21(39-31(47)49-6)10-7-8-12-25(44)41(4)5/h8-9,11-16,18,21,31,39,47H,7,10,17H2,1-6H3,(H,38,45)/b12-8+/t21-,31?/m0/s1.
What are the key properties of tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate?
tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate has a molecular weight of 712.71 g/mol, XLogP of 3.13, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,4-difluorophenoxy)-8-[[3-[[(E,2S)-7-(dimethylamino)-2-[[hydroxy(methoxy)methyl]amino]-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]purine-9-carboxylate is sourced from PubChem (CID 167295717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).