1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid

C27H45N7O5Si2 — CID 58308013

About 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid

1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 58308013) has the molecular formula C27H45N7O5Si2 and a molecular weight of 603.87 g/mol. Its IUPAC name is 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
• PubChem CID: 58308013
• Molecular Formula: C27H45N7O5Si2
• Molecular Weight: 603.87 g/mol
• Exact Mass: 603.30
• IUPAC Name: 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid
• SMILES: CC[C@H]1OC(n2cnc3c(N)nc(-n4cc(C(=O)O)cn4)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H45N7O5Si2/c1-12-17-19(38-40(8,9)26(2,3)4)20(39-41(10,11)27(5,6)7)23(37-17)33-15-29-18-21(28)31-25(32-22(18)33)34-14-16(13-30-34)24(35)36/h13-15,17,19-20,23H,12H2,1-11H3,(H,35,36)(H2,28,31,32)/t17-,19-,20-,23?/m1/s1
• InChIKey: FGNZOVAJPFQKCJ-PSBUXNCMSA-N
• XLogP: 5.38
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.87
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid (CID 58308013) is 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid is CC[C@H]1OC(n2cnc3c(N)nc(-n4cc(C(=O)O)cn4)nc32)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid?

The InChIKey is FGNZOVAJPFQKCJ-PSBUXNCMSA-N. The full InChI is InChI=1S/C27H45N7O5Si2/c1-12-17-19(38-40(8,9)26(2,3)4)20(39-41(10,11)27(5,6)7)23(37-17)33-15-29-18-21(28)31-25(32-22(18)33)34-14-16(13-30-34)24(35)36/h13-15,17,19-20,23H,12H2,1-11H3,(H,35,36)(H2,28,31,32)/t17-,19-,20-,23?/m1/s1.

What are the key properties of 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid?

1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 603.87 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-9-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-ethyloxolan-2-yl]purin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58308013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).