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

C32H43N6O8P — CID 90693594

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate (PubChem CID 90693594) has the molecular formula C32H43N6O8P and a molecular weight of 670.70 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
• PubChem CID: 90693594
• Molecular Formula: C32H43N6O8P
• Molecular Weight: 670.70 g/mol
• Exact Mass: 670.29
• IUPAC Name: 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
• SMILES: COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C(=O)OCC(C)(C)C)C(C)C)Oc2cccc3ccccc23)CC1(C)O
• InChI: InChI=1S/C32H43N6O8P/c1-19(2)24(28(39)43-17-31(3,4)5)37-47(41,46-23-14-10-12-20-11-8-9-13-22(20)23)44-16-21-15-32(6,40)29(45-21)38-18-34-25-26(38)35-30(33)36-27(25)42-7/h8-14,18-19,21,24,29,40H,15-17H2,1-7H3,(H,37,41)(H2,33,35,36)
• InChIKey: UCIYXUBAROKIHF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 182.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.70
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate?

The IUPAC name of 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate (CID 90693594) is 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate.

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

The canonical SMILES for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(NC(C(=O)OCC(C)(C)C)C(C)C)Oc2cccc3ccccc23)CC1(C)O.

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

The InChIKey is UCIYXUBAROKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N6O8P/c1-19(2)24(28(39)43-17-31(3,4)5)37-47(41,46-23-14-10-12-20-11-8-9-13-22(20)23)44-16-21-15-32(6,40)29(45-21)38-18-34-25-26(38)35-30(33)36-27(25)42-7/h8-14,18-19,21,24,29,40H,15-17H2,1-7H3,(H,37,41)(H2,33,35,36).

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

2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate has a molecular weight of 670.70 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate is sourced from PubChem (CID 90693594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).