tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride

C120H137Cl2F6N31O19 — CID 162064347

IUPACtert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
SMILESCC#CCn1c(N2CCCCC2)nc2nc3n(c(=O)c21)CCCO3.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(CCCOC3CCCCO3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc3n(c(=O)c21)CCCO3.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1cccc(Cn2c(Oc3ccccc3C(N)=O)nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1.[C-]#[N+]c1cccc(Cn2c([N+]#[C-])nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1
InChIInChI=1S/C29H27N7O3.C26H37ClN6O5.C23H21N7O.C21H28N6O4.C17H21N5O2.2C2HF3O2.ClH/c1-3-4-17-35-24-26(32-28(35)34-15-8-5-9-16-34)33-29(39-23-14-7-6-13-22(23)25(30)37)36(27(24)38)19-20-11-10-12-21(18-20)31-2;1-5-6-11-32-20-21(29-24(32)30-13-15-31(16-14-30)25(35)38-26(2,3)4)28-23(27)33(22(20)34)12-9-18-37-19-10-7-8-17-36-19;1-4-5-14-29-19-20(27-23(29)28-12-7-6-8-13-28)26-22(25-3)30(21(19)31)16-17-10-9-11-18(15-17)24-2;1-5-6-8-26-15-16(23-19-27(17(15)28)9-7-14-30-19)22-18(26)24-10-12-25(13-11-24)20(29)31-21(2,3)4;1-2-3-10-21-13-14(18-16(21)20-8-5-4-6-9-20)19-17-22(15(13)23)11-7-12-24-17;2*3-2(4,5)1(6)7;/h6-7,10-14,18H,5,8-9,15-17,19H2,1H3,(H2,30,37);19H,7-18H2,1-4H3;9-11,15H,6-8,12-14,16H2,1H3;7-14H2,1-4H3;4-12H2,1H3;2*(H,6,7);1H
InChIKeyDVFPNOSCDIMJEN-UHFFFAOYSA-N
MW2502.51 g/mol
LogP15.65
Rot. Bonds22

About tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride

tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride (PubChem CID 162064347) has the molecular formula C120H137Cl2F6N31O19 and a molecular weight of 2502.51 g/mol. Its IUPAC name is tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
PubChem CID162064347
Molecular FormulaC120H137Cl2F6N31O19
Molecular Weight2502.51 g/mol
Exact Mass2500.00
IUPAC Nametert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride
SMILESCC#CCn1c(N2CCCCC2)nc2nc3n(c(=O)c21)CCCO3.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(CCCOC3CCCCO3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc3n(c(=O)c21)CCCO3.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1cccc(Cn2c(Oc3ccccc3C(N)=O)nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1.[C-]#[N+]c1cccc(Cn2c([N+]#[C-])nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1
InChIInChI=1S/C29H27N7O3.C26H37ClN6O5.C23H21N7O.C21H28N6O4.C17H21N5O2.2C2HF3O2.ClH/c1-3-4-17-35-24-26(32-28(35)34-15-8-5-9-16-34)33-29(39-23-14-7-6-13-22(23)25(30)37)36(27(24)38)19-20-11-10-12-21(18-20)31-2;1-5-6-11-32-20-21(29-24(32)30-13-15-31(16-14-30)25(35)38-26(2,3)4)28-23(27)33(22(20)34)12-9-18-37-19-10-7-8-17-36-19;1-4-5-14-29-19-20(27-23(29)28-12-7-6-8-13-28)26-22(25-3)30(21(19)31)16-17-10-9-11-18(15-17)24-2;1-5-6-8-26-15-16(23-19-27(17(15)28)9-7-14-30-19)22-18(26)24-10-12-25(13-11-24)20(29)31-21(2,3)4;1-2-3-10-21-13-14(18-16(21)20-8-5-4-6-9-20)19-17-22(15(13)23)11-7-12-24-17;2*3-2(4,5)1(6)7;/h6-7,10-14,18H,5,8-9,15-17,19H2,1H3,(H2,30,37);19H,7-18H2,1-4H3;9-11,15H,6-8,12-14,16H2,1H3;7-14H2,1-4H3;4-12H2,1H3;2*(H,6,7);1H
InChIKeyDVFPNOSCDIMJEN-UHFFFAOYSA-N
XLogP15.65
TPSA515.75 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds22
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002502.51
LogP ≤ 515.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?
The IUPAC name of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride (CID 162064347) is tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride.
What is the SMILES notation for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?
The canonical SMILES for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride is CC#CCn1c(N2CCCCC2)nc2nc3n(c(=O)c21)CCCO3.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc(Cl)n(CCCOC3CCCCO3)c(=O)c21.CC#CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2nc3n(c(=O)c21)CCCO3.Cl.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[C-]#[N+]c1cccc(Cn2c(Oc3ccccc3C(N)=O)nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1.[C-]#[N+]c1cccc(Cn2c([N+]#[C-])nc3nc(N4CCCCC4)n(CC#CC)c3c2=O)c1.
What is the InChIKey of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?
The InChIKey is DVFPNOSCDIMJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3.C26H37ClN6O5.C23H21N7O.C21H28N6O4.C17H21N5O2.2C2HF3O2.ClH/c1-3-4-17-35-24-26(32-28(35)34-15-8-5-9-16-34)33-29(39-23-14-7-6-13-22(23)25(30)37)36(27(24)38)19-20-11-10-12-21(18-20)31-2;1-5-6-11-32-20-21(29-24(32)30-13-15-31(16-14-30)25(35)38-26(2,3)4)28-23(27)33(22(20)34)12-9-18-37-19-10-7-8-17-36-19;1-4-5-14-29-19-20(27-23(29)28-12-7-6-8-13-28)26-22(25-3)30(21(19)31)16-17-10-9-11-18(15-17)24-2;1-5-6-8-26-15-16(23-19-27(17(15)28)9-7-14-30-19)22-18(26)24-10-12-25(13-11-24)20(29)31-21(2,3)4;1-2-3-10-21-13-14(18-16(21)20-8-5-4-6-9-20)19-17-22(15(13)23)11-7-12-24-17;2*3-2(4,5)1(6)7;/h6-7,10-14,18H,5,8-9,15-17,19H2,1H3,(H2,30,37);19H,7-18H2,1-4H3;9-11,15H,6-8,12-14,16H2,1H3;7-14H2,1-4H3;4-12H2,1H3;2*(H,6,7);1H.
What are the key properties of tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride?
tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride has a molecular weight of 2502.51 g/mol, XLogP of 15.65, 22 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-but-2-ynyl-2-chloro-1-[3-(oxan-2-yloxy)propyl]-6-oxopurin-8-yl]piperazine-1-carboxylate;tert-butyl 4-(1-but-2-ynyl-10-oxo-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-2-yl)piperazine-1-carboxylate;7-but-2-ynyl-2-isocyano-1-[(3-isocyanophenyl)methyl]-8-piperidin-1-ylpurin-6-one;2-[7-but-2-ynyl-1-[(3-isocyanophenyl)methyl]-6-oxo-8-piperidin-1-ylpurin-2-yl]oxybenzamide;1-but-2-ynyl-2-piperidin-1-yl-7,8-dihydro-6H-[1,3]oxazino[3,2-a]purin-10-one;bis(2,2,2-trifluoroacetic acid);hydrochloride is sourced from PubChem (CID 162064347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).