2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane

C85H112F4N16O21+2 — CID 160758857

IUPAC2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane
SMILESC.C.C.COC[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2c(OCC[NH3+])cccc2O3)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4c(OCCN)cccc4OCC[NH3+])[nH]c3nc2=O)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4ccccc4)[nH]c3nc2=O)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4ccccc4OCCN)[nH]c3nc2=O)[C@@H](F)C1OC
InChIInChI=1S/C23H30FN5O6.C21H25FN4O5.C19H23FN4O6.C19H20FN3O4.3CH4/c1-31-12-17-20(32-2)19(24)22(35-17)29-11-13-10-14(27-21(13)28-23(29)30)18-15(33-8-6-25)4-3-5-16(18)34-9-7-26;1-28-11-16-18(29-2)17(22)20(31-16)26-10-12-9-14(24-19(12)25-21(26)27)13-5-3-4-6-15(13)30-8-7-23;1-26-9-13-16(27-2)14(20)18(30-13)24-8-12-17(23-19(24)25)22-15-10(28-7-6-21)4-3-5-11(15)29-12;1-25-10-14-16(26-2)15(20)18(27-14)23-9-12-8-13(11-6-4-3-5-7-11)21-17(12)22-19(23)24;;;/h3-5,10-11,17,19-20,22H,6-9,12,25-26H2,1-2H3,(H,27,28,30);3-6,9-10,16-18,20H,7-8,11,23H2,1-2H3,(H,24,25,27);3-5,8,13-14,16,18H,6-7,9,21H2,1-2H3,(H,22,23,25);3-9,14-16,18H,10H2,1-2H3,(H,21,22,24);3*1H4/p+2/t17-,19+,20?,22-;16-,17+,18?,20-;13-,14+,16?,18-;14-,15+,16?,18-;;;/m1111.../s1
InChIKeyRXUCULMCPMLZEW-ZIUBRRMNSA-P
MW1769.91 g/mol
LogP6.68
Rot. Bonds31

About 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane

2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane (PubChem CID 160758857) has the molecular formula C85H112F4N16O21+2 and a molecular weight of 1769.91 g/mol. Its IUPAC name is 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane.

Molecular Properties

Compound Name2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane
PubChem CID160758857
Molecular FormulaC85H112F4N16O21+2
Molecular Weight1769.91 g/mol
Exact Mass1768.81
IUPAC Name2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane
SMILESC.C.C.COC[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2c(OCC[NH3+])cccc2O3)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4c(OCCN)cccc4OCC[NH3+])[nH]c3nc2=O)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4ccccc4)[nH]c3nc2=O)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4ccccc4OCCN)[nH]c3nc2=O)[C@@H](F)C1OC
InChIInChI=1S/C23H30FN5O6.C21H25FN4O5.C19H23FN4O6.C19H20FN3O4.3CH4/c1-31-12-17-20(32-2)19(24)22(35-17)29-11-13-10-14(27-21(13)28-23(29)30)18-15(33-8-6-25)4-3-5-16(18)34-9-7-26;1-28-11-16-18(29-2)17(22)20(31-16)26-10-12-9-14(24-19(12)25-21(26)27)13-5-3-4-6-15(13)30-8-7-23;1-26-9-13-16(27-2)14(20)18(30-13)24-8-12-17(23-19(24)25)22-15-10(28-7-6-21)4-3-5-11(15)29-12;1-25-10-14-16(26-2)15(20)18(27-14)23-9-12-8-13(11-6-4-3-5-7-11)21-17(12)22-19(23)24;;;/h3-5,10-11,17,19-20,22H,6-9,12,25-26H2,1-2H3,(H,27,28,30);3-6,9-10,16-18,20H,7-8,11,23H2,1-2H3,(H,24,25,27);3-5,8,13-14,16,18H,6-7,9,21H2,1-2H3,(H,22,23,25);3-9,14-16,18H,10H2,1-2H3,(H,21,22,24);3*1H4/p+2/t17-,19+,20?,22-;16-,17+,18?,20-;13-,14+,16?,18-;14-,15+,16?,18-;;;/m1111.../s1
InChIKeyRXUCULMCPMLZEW-ZIUBRRMNSA-P
XLogP6.68
TPSA463.19 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001769.91
LogP ≤ 56.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane?
The IUPAC name of 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane (CID 160758857) is 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane.
What is the SMILES notation for 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane?
The canonical SMILES for 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane is C.C.C.COC[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2c(OCC[NH3+])cccc2O3)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4c(OCCN)cccc4OCC[NH3+])[nH]c3nc2=O)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4ccccc4)[nH]c3nc2=O)[C@@H](F)C1OC.COC[C@H]1O[C@@H](n2cc3cc(-c4ccccc4OCCN)[nH]c3nc2=O)[C@@H](F)C1OC.
What is the InChIKey of 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane?
The InChIKey is RXUCULMCPMLZEW-ZIUBRRMNSA-P. The full InChI is InChI=1S/C23H30FN5O6.C21H25FN4O5.C19H23FN4O6.C19H20FN3O4.3CH4/c1-31-12-17-20(32-2)19(24)22(35-17)29-11-13-10-14(27-21(13)28-23(29)30)18-15(33-8-6-25)4-3-5-16(18)34-9-7-26;1-28-11-16-18(29-2)17(22)20(31-16)26-10-12-9-14(24-19(12)25-21(26)27)13-5-3-4-6-15(13)30-8-7-23;1-26-9-13-16(27-2)14(20)18(30-13)24-8-12-17(23-19(24)25)22-15-10(28-7-6-21)4-3-5-11(15)29-12;1-25-10-14-16(26-2)15(20)18(27-14)23-9-12-8-13(11-6-4-3-5-7-11)21-17(12)22-19(23)24;;;/h3-5,10-11,17,19-20,22H,6-9,12,25-26H2,1-2H3,(H,27,28,30);3-6,9-10,16-18,20H,7-8,11,23H2,1-2H3,(H,24,25,27);3-5,8,13-14,16,18H,6-7,9,21H2,1-2H3,(H,22,23,25);3-9,14-16,18H,10H2,1-2H3,(H,21,22,24);3*1H4/p+2/t17-,19+,20?,22-;16-,17+,18?,20-;13-,14+,16?,18-;14-,15+,16?,18-;;;/m1111.../s1.
What are the key properties of 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane?
2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane has a molecular weight of 1769.91 g/mol, XLogP of 6.68, 31 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoethoxy)-2-[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenoxy]ethylazanium;6-[2-(2-aminoethoxy)phenyl]-3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one;2-[[3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-9-yl]oxy]ethylazanium;3-[(2R,3S,5R)-3-fluoro-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-2-one;methane is sourced from PubChem (CID 160758857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).