2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate

C33H45N6O9P — CID 75308914

About 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 75308914) has the molecular formula C33H45N6O9P and a molecular weight of 700.73 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 75308914
• Molecular Formula: C33H45N6O9P
• Molecular Weight: 700.73 g/mol
• Exact Mass: 700.30
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(CC(C)C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)C(O)C1(C)O
• InChI: InChI=1S/C33H45N6O9P/c1-19(2)15-22(29(41)45-17-32(3,4)5)38-49(43,48-23-14-10-12-20-11-8-9-13-21(20)23)46-16-24-26(40)33(6,42)30(47-24)39-18-35-25-27(39)36-31(34)37-28(25)44-7/h8-14,18-19,22,24,26,30,40,42H,15-17H2,1-7H3,(H,38,43)(H2,34,36,37)
• InChIKey: JQYLYXZSHUCGRW-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 202.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.73
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate (CID 75308914) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(CC(C)C)C(=O)OCC(C)(C)C)Oc2cccc3ccccc23)C(O)C1(C)O.

What is the InChIKey of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is JQYLYXZSHUCGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N6O9P/c1-19(2)15-22(29(41)45-17-32(3,4)5)38-49(43,48-23-14-10-12-20-11-8-9-13-21(20)23)46-16-24-26(40)33(6,42)30(47-24)39-18-35-25-27(39)36-31(34)37-28(25)44-7/h8-14,18-19,22,24,26,30,40,42H,15-17H2,1-7H3,(H,38,43)(H2,34,36,37).

What are the key properties of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate?

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 700.73 g/mol, XLogP of 4.38, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 75308914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).