2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

C77H97ClFN25O20P4 — CID 160624021

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 160624021) has the molecular formula C77H97ClFN25O20P4 and a molecular weight of 1871.12 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
• PubChem CID: 160624021
• Molecular Formula: C77H97ClFN25O20P4
• Molecular Weight: 1871.12 g/mol
• Exact Mass: 1869.60
• IUPAC Name: 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
• SMILES: CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(F)c1.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N[C@@H](C)C(C)=O)cc1
• InChI: InChI=1S/C20H24N7O5P.C19H24ClN6O5P.C19H24FN6O5P.C19H25N6O5P/c1-13(14(2)28)26-33(30,32-10-15-4-6-16(22-3)7-5-15)12-31-9-8-27-11-23-17-18(27)24-20(21)25-19(17)29;2*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/h4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29);2*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)/t13-,33?;2*12-,32?;13-,31?/m0111/s1
• InChIKey: RHBHLWHSBJZUNE-FSEKAYAYSA-N
• XLogP: 7.95
• TPSA: 621.24 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 44
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1871.12
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

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-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 160624021) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

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

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

What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is RHBHLWHSBJZUNE-FSEKAYAYSA-N. The full InChI is InChI=1S/C20H24N7O5P.C19H24ClN6O5P.C19H24FN6O5P.C19H25N6O5P/c1-13(14(2)28)26-33(30,32-10-15-4-6-16(22-3)7-5-15)12-31-9-8-27-11-23-17-18(27)24-20(21)25-19(17)29;2*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/h4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29);2*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)/t13-,33?;2*12-,32?;13-,31?/m0111/s1.

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

2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 1871.12 g/mol, XLogP of 7.95, 44 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(3-fluorophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 160624021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).