tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

C30H47ClN5O10P — CID 153359186

About tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (PubChem CID 153359186) has the molecular formula C30H47ClN5O10P and a molecular weight of 704.16 g/mol. Its IUPAC name is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• PubChem CID: 153359186
• Molecular Formula: C30H47ClN5O10P
• Molecular Weight: 704.16 g/mol
• Exact Mass: 703.27
• IUPAC Name: tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate
• SMILES: CCOP(=O)(OCC)C(C)(CO)OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C30H47ClN5O10P/c1-9-41-47(39,42-10-2)30(8,17-37)40-16-20-21-22(45-29(6,7)44-21)25(43-20)36-24-19(15-32-36)23(33-26(31)34-24)35(18-13-11-12-14-18)27(38)46-28(3,4)5/h15,18,20-22,25,37H,9-14,16-17H2,1-8H3/t20-,21-,22-,25-,30?/m1/s1
• InChIKey: CLSKUESUYVUNPH-KCUFYRBNSA-N
• XLogP: 5.57
• TPSA: 165.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.16
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
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-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The IUPAC name of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate (CID 153359186) is tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The canonical SMILES for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is CCOP(=O)(OCC)C(C)(CO)OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

The InChIKey is CLSKUESUYVUNPH-KCUFYRBNSA-N. The full InChI is InChI=1S/C30H47ClN5O10P/c1-9-41-47(39,42-10-2)30(8,17-37)40-16-20-21-22(45-29(6,7)44-21)25(43-20)36-24-19(15-32-36)23(33-26(31)34-24)35(18-13-11-12-14-18)27(38)46-28(3,4)5/h15,18,20-22,25,37H,9-14,16-17H2,1-8H3/t20-,21-,22-,25-,30?/m1/s1.

What are the key properties of tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate?

tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 704.16 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3aR,4R,6R,6aR)-6-[(2-diethoxyphosphoryl-1-hydroxypropan-2-yl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 153359186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).