2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate

C80H98ClFN24O22P4 — CID 160677676

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate (PubChem CID 160677676) has the molecular formula C80H98ClFN24O22P4 and a molecular weight of 1926.16 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate
• PubChem CID: 160677676
• Molecular Formula: C80H98ClFN24O22P4
• Molecular Weight: 1926.16 g/mol
• Exact Mass: 1924.59
• IUPAC Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate
• SMILES: CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)o2)cc1
• InChI: InChI=1S/C22H23N6O6P.C20H26FN6O6P.C19H24ClN6O5P.C19H25N6O5P/c1-15-3-8-18(34-15)12-33-35(30,32-11-16-4-6-17(24-2)7-5-16)14-31-10-9-28-13-25-19-20(28)26-22(23)27-21(19)29;1-3-32-19(29)13(2)26-34(30,33-10-14-5-4-6-15(21)9-14)12-31-8-7-27-11-23-16-17(27)24-20(22)25-18(16)28;1-12(13(2)27)25-32(29,31-9-14-4-3-5-15(20)8-14)11-30-7-6-26-10-22-16-17(26)23-19(21)24-18(16)28;1-13(14(2)26)24-31(28,30-10-15-6-4-3-5-7-15)12-29-9-8-25-11-21-16-17(25)22-19(20)23-18(16)27/h3-8,13H,9-12,14H2,1H3,(H3,23,26,27,29);4-6,9,11,13H,3,7-8,10,12H2,1-2H3,(H,26,30)(H3,22,24,25,28);3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28);3-7,11,13H,8-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,27)
• InChIKey: RNSSXTQTZXBBCU-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 623.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 38
• Rotatable Bonds: 45
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1926.16
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	38

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'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate?

The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate (CID 160677676) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate is CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.CCOC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)OCc2ccc(C)o2)cc1.

What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate?

The InChIKey is RNSSXTQTZXBBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N6O6P.C20H26FN6O6P.C19H24ClN6O5P.C19H25N6O5P/c1-15-3-8-18(34-15)12-33-35(30,32-11-16-4-6-17(24-2)7-5-16)14-31-10-9-28-13-25-19-20(28)26-22(23)27-21(19)29;1-3-32-19(29)13(2)26-34(30,33-10-14-5-4-6-15(21)9-14)12-31-8-7-27-11-23-16-17(27)24-20(22)25-18(16)28;1-12(13(2)27)25-32(29,31-9-14-4-3-5-15(20)8-14)11-30-7-6-26-10-22-16-17(26)23-19(21)24-18(16)28;1-13(14(2)26)24-31(28,30-10-15-6-4-3-5-7-15)12-29-9-8-25-11-21-16-17(25)22-19(20)23-18(16)27/h3-8,13H,9-12,14H2,1H3,(H3,23,26,27,29);4-6,9,11,13H,3,7-8,10,12H2,1-2H3,(H,26,30)(H3,22,24,25,28);3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,25,29)(H3,21,23,24,28);3-7,11,13H,8-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,27).

What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate?

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate has a molecular weight of 1926.16 g/mol, XLogP of 9.48, 45 rotatable bonds, 11 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[(5-methylfuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-oxobutan-2-ylamino)-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one;ethyl 2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 160677676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).