2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

C24H27N6O7P — CID 146688615

About 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 146688615) has the molecular formula C24H27N6O7P and a molecular weight of 542.49 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 146688615
• Molecular Formula: C24H27N6O7P
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: CC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1O)Oc1cccc2ccccc12
• InChI: InChI=1S/C24H27N6O7P/c1-13(14(2)31)29-38(34,37-18-9-5-7-15-6-3-4-8-16(15)18)35-11-19-17(32)10-20(36-19)30-12-26-21-22(30)27-24(25)28-23(21)33/h3-9,12-13,17,19-20,32H,10-11H2,1-2H3,(H,29,34)(H3,25,27,28,33)/t13-,17+,19+,20+,38?/m0/s1
• InChIKey: QBWJEHHPYPAMCW-AGPGIHBESA-N
• XLogP: 2.27
• TPSA: 183.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 146688615) is 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is CC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1O)Oc1cccc2ccccc12.

What is the InChIKey of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is QBWJEHHPYPAMCW-AGPGIHBESA-N. The full InChI is InChI=1S/C24H27N6O7P/c1-13(14(2)31)29-38(34,37-18-9-5-7-15-6-3-4-8-16(15)18)35-11-19-17(32)10-20(36-19)30-12-26-21-22(30)27-24(25)28-23(21)33/h3-9,12-13,17,19-20,32H,10-11H2,1-2H3,(H,29,34)(H3,25,27,28,33)/t13-,17+,19+,20+,38?/m0/s1.

What are the key properties of 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 542.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 146688615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).