tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H38ClFN5O10P — CID 134338223

About tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 134338223) has the molecular formula C26H38ClFN5O10P and a molecular weight of 666.04 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 134338223
• Molecular Formula: C26H38ClFN5O10P
• Molecular Weight: 666.04 g/mol
• Exact Mass: 665.20
• IUPAC Name: tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: COP(=O)(OC)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1C)C(C)=O
• InChI: InChI=1S/C26H38ClFN5O10P/c1-13-15(11-40-21(14(2)34)44(37,38-9)39-10)41-20(16(13)28)32-12-29-17-18(32)30-22(27)31-19(17)33(23(35)42-25(3,4)5)24(36)43-26(6,7)8/h12-13,15-16,20-21H,11H2,1-10H3/t13-,15-,16+,20-,21?/m1/s1
• InChIKey: CWENDAHUXTZQLF-MEYCEMFESA-N
• XLogP: 5.45
• TPSA: 170.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.04
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
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 tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 134338223) is tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COP(=O)(OC)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H](F)[C@@H]1C)C(C)=O.

What is the InChIKey of tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is CWENDAHUXTZQLF-MEYCEMFESA-N. The full InChI is InChI=1S/C26H38ClFN5O10P/c1-13-15(11-40-21(14(2)34)44(37,38-9)39-10)41-20(16(13)28)32-12-29-17-18(32)30-22(27)31-19(17)33(23(35)42-25(3,4)5)24(36)43-26(6,7)8/h12-13,15-16,20-21H,11H2,1-10H3/t13-,15-,16+,20-,21?/m1/s1.

What are the key properties of tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 666.04 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 134338223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).