2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

C79H84FN26O25P5 — CID 160961566

IUPAC2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc2c(c1)COP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)O2.Cc1ccc2c(c1)COP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)O2.Cc1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(F)c3O2)c(=O)[nH]1.[C-]#[N+]c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2
InChIInChI=1S/C16H15N6O5P.3C16H18N5O5P.C15H15FN5O5P/c1-18-11-4-2-3-10-7-26-28(24,27-13(10)11)9-25-6-5-22-8-19-12-14(22)20-16(17)21-15(12)23;2*1-10-2-3-12-11(6-10)7-25-27(23,26-12)9-24-5-4-21-8-18-13-14(21)19-16(17)20-15(13)22;1-10-3-2-4-11-7-25-27(23,26-13(10)11)9-24-6-5-21-8-18-12-14(21)19-16(17)20-15(12)22;16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22/h2-4,8H,5-7,9H2,(H3,17,20,21,23);2*2-3,6,8H,4-5,7,9H2,1H3,(H3,17,19,20,22);2-4,8H,5-7,9H2,1H3,(H3,17,19,20,22);1-3,7H,4-6,8H2,(H3,17,19,20,22)
InChIKeySXBPYNJHSKNDOR-UHFFFAOYSA-N
MW1971.57 g/mol
LogP9.01
Rot. Bonds25

About 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (PubChem CID 160961566) has the molecular formula C79H84FN26O25P5 and a molecular weight of 1971.57 g/mol. Its IUPAC name is 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
PubChem CID160961566
Molecular FormulaC79H84FN26O25P5
Molecular Weight1971.57 g/mol
Exact Mass1970.48
IUPAC Name2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one
SMILESCc1ccc2c(c1)COP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)O2.Cc1ccc2c(c1)COP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)O2.Cc1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(F)c3O2)c(=O)[nH]1.[C-]#[N+]c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2
InChIInChI=1S/C16H15N6O5P.3C16H18N5O5P.C15H15FN5O5P/c1-18-11-4-2-3-10-7-26-28(24,27-13(10)11)9-25-6-5-22-8-19-12-14(22)20-16(17)21-15(12)23;2*1-10-2-3-12-11(6-10)7-25-27(23,26-12)9-24-5-4-21-8-18-13-14(21)19-16(17)20-15(13)22;1-10-3-2-4-11-7-25-27(23,26-13(10)11)9-24-6-5-21-8-18-12-14(21)19-16(17)20-15(12)22;16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22/h2-4,8H,5-7,9H2,(H3,17,20,21,23);2*2-3,6,8H,4-5,7,9H2,1H3,(H3,17,19,20,22);2-4,8H,5-7,9H2,1H3,(H3,17,19,20,22);1-3,7H,4-6,8H2,(H3,17,19,20,22)
InChIKeySXBPYNJHSKNDOR-UHFFFAOYSA-N
XLogP9.01
TPSA676.11 Ų
H-Bond Donors10
H-Bond Acceptors45
Rotatable Bonds25
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001971.57
LogP ≤ 59.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one (CID 160961566) is 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is Cc1ccc2c(c1)COP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)O2.Cc1ccc2c(c1)COP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)O2.Cc1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.Nc1nc2c(ncn2CCOCP2(=O)OCc3cccc(F)c3O2)c(=O)[nH]1.[C-]#[N+]c1cccc2c1OP(=O)(COCCn1cnc3c(=O)[nH]c(N)nc31)OC2.
What is the InChIKey of 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
The InChIKey is SXBPYNJHSKNDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N6O5P.3C16H18N5O5P.C15H15FN5O5P/c1-18-11-4-2-3-10-7-26-28(24,27-13(10)11)9-25-6-5-22-8-19-12-14(22)20-16(17)21-15(12)23;2*1-10-2-3-12-11(6-10)7-25-27(23,26-12)9-24-5-4-21-8-18-13-14(21)19-16(17)20-15(13)22;1-10-3-2-4-11-7-25-27(23,26-13(10)11)9-24-6-5-21-8-18-12-14(21)19-16(17)20-15(12)22;16-10-3-1-2-9-6-25-27(23,26-12(9)10)8-24-5-4-21-7-18-11-13(21)19-15(17)20-14(11)22/h2-4,8H,5-7,9H2,(H3,17,20,21,23);2*2-3,6,8H,4-5,7,9H2,1H3,(H3,17,19,20,22);2-4,8H,5-7,9H2,1H3,(H3,17,19,20,22);1-3,7H,4-6,8H2,(H3,17,19,20,22).
What are the key properties of 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1971.57 g/mol, XLogP of 9.01, 25 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[(8-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[(8-isocyano-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[(8-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 160961566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).