2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane

C64H77N18O20P3 — CID 161227233

IUPAC2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane
SMILESC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)o2)cc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C22H26N5O6P.C21H20N7O8P.C20H27N6O6P.CH4/c1-15-3-6-17(7-4-15)11-31-34(29,32-12-18-8-5-16(2)33-18)14-30-10-9-27-13-24-19-20(27)25-22(23)26-21(19)28;1-23-15-4-2-14(3-5-15)10-34-37(32,35-11-16-6-7-17(36-16)28(30)31)13-33-9-8-27-12-24-18-19(27)25-21(22)26-20(18)29;1-3-31-19(28)14(2)25-33(29,32-11-15-7-5-4-6-8-15)13-30-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,25,26,28);2-7,12H,8-11,13H2,(H3,22,25,26,29);4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)(H3,21,23,24,27);1H4
InChIKeyUYHCWRSMRWROIF-UHFFFAOYSA-N
MW1511.35 g/mol
LogP9.13
Rot. Bonds35

About 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane

2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane (PubChem CID 161227233) has the molecular formula C64H77N18O20P3 and a molecular weight of 1511.35 g/mol. Its IUPAC name is 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane.

Molecular Properties

Compound Name2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane
PubChem CID161227233
Molecular FormulaC64H77N18O20P3
Molecular Weight1511.35 g/mol
Exact Mass1510.48
IUPAC Name2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane
SMILESC.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)o2)cc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C22H26N5O6P.C21H20N7O8P.C20H27N6O6P.CH4/c1-15-3-6-17(7-4-15)11-31-34(29,32-12-18-8-5-16(2)33-18)14-30-10-9-27-13-24-19-20(27)25-22(23)26-21(19)28;1-23-15-4-2-14(3-5-15)10-34-37(32,35-11-16-6-7-17(36-16)28(30)31)13-33-9-8-27-12-24-18-19(27)25-21(22)26-20(18)29;1-3-31-19(28)14(2)25-33(29,32-11-15-7-5-4-6-8-15)13-30-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,25,26,28);2-7,12H,8-11,13H2,(H3,22,25,26,29);4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)(H3,21,23,24,27);1H4
InChIKeyUYHCWRSMRWROIF-UHFFFAOYSA-N
XLogP9.13
TPSA505.93 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001511.35
LogP ≤ 59.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane?
The IUPAC name of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane (CID 161227233) is 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane.
What is the SMILES notation for 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane?
The canonical SMILES for 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane is C.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.Cc1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)o2)cc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane?
The InChIKey is UYHCWRSMRWROIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O6P.C21H20N7O8P.C20H27N6O6P.CH4/c1-15-3-6-17(7-4-15)11-31-34(29,32-12-18-8-5-16(2)33-18)14-30-10-9-27-13-24-19-20(27)25-22(23)26-21(19)28;1-23-15-4-2-14(3-5-15)10-34-37(32,35-11-16-6-7-17(36-16)28(30)31)13-33-9-8-27-12-24-18-19(27)25-21(22)26-20(18)29;1-3-31-19(28)14(2)25-33(29,32-11-15-7-5-4-6-8-15)13-30-10-9-26-12-22-16-17(26)23-20(21)24-18(16)27;/h3-8,13H,9-12,14H2,1-2H3,(H3,23,25,26,28);2-7,12H,8-11,13H2,(H3,22,25,26,29);4-8,12,14H,3,9-11,13H2,1-2H3,(H,25,29)(H3,21,23,24,27);1H4.
What are the key properties of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane?
2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane has a molecular weight of 1511.35 g/mol, XLogP of 9.13, 35 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(5-methylfuran-2-yl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate;methane is sourced from PubChem (CID 161227233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).