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

C41H47N13O14P2 — CID 159919435

IUPAC2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C21H20N7O8P.C20H27N6O6P/c1-23-15-4-2-14(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/h2-7,12H,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)
InChIKeyNYEZMWZWADOGCJ-UHFFFAOYSA-N
MW1007.85 g/mol
LogP4.98
Rot. Bonds24

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

2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (PubChem CID 159919435) has the molecular formula C41H47N13O14P2 and a molecular weight of 1007.85 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;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
PubChem CID159919435
Molecular FormulaC41H47N13O14P2
Molecular Weight1007.85 g/mol
Exact Mass1007.28
IUPAC Name2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C21H20N7O8P.C20H27N6O6P/c1-23-15-4-2-14(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/h2-7,12H,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)
InChIKeyNYEZMWZWADOGCJ-UHFFFAOYSA-N
XLogP4.98
TPSA358.44 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.85
LogP ≤ 54.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

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;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate 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;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate (CID 159919435) is 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate.
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;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.[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;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
The InChIKey is NYEZMWZWADOGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N7O8P.C20H27N6O6P/c1-23-15-4-2-14(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/h2-7,12H,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).
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;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate?
2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate has a molecular weight of 1007.85 g/mol, XLogP of 4.98, 24 rotatable bonds, 5 hydrogen bond donors, and 22 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;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-phenylmethoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 159919435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).