propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate

C27H32N5O7P — CID 159832960

About propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate

propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate (PubChem CID 159832960) has the molecular formula C27H32N5O7P and a molecular weight of 569.56 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
• PubChem CID: 159832960
• Molecular Formula: C27H32N5O7P
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.20
• IUPAC Name: propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate
• SMILES: CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1)Oc1cccc2ccccc12
• InChI: InChI=1S/C27H32N5O7P/c1-16(2)37-26(34)17(3)14-40(35,39-21-10-6-8-18-7-4-5-9-20(18)21)36-13-19-11-12-22(38-19)32-15-29-23-24(32)30-27(28)31-25(23)33/h4-10,15-17,19,22H,11-14H2,1-3H3,(H3,28,30,31,33)/t17-,19+,22-,40?/m1/s1
• InChIKey: NNRRQFLXVMUBRH-WCUQVXGBSA-N
• XLogP: 4.41
• TPSA: 160.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
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 propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The IUPAC name of propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate (CID 159832960) is propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate is CC(C)OC(=O)[C@H](C)CP(=O)(OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

The InChIKey is NNRRQFLXVMUBRH-WCUQVXGBSA-N. The full InChI is InChI=1S/C27H32N5O7P/c1-16(2)37-26(34)17(3)14-40(35,39-21-10-6-8-18-7-4-5-9-20(18)21)36-13-19-11-12-22(38-19)32-15-29-23-24(32)30-27(28)31-25(23)33/h4-10,15-17,19,22H,11-14H2,1-3H3,(H3,28,30,31,33)/t17-,19+,22-,40?/m1/s1.

What are the key properties of propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate?

propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate has a molecular weight of 569.56 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 159832960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).