tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate

C69H108Cl2N10O20P2 — CID 158594815

About tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate

tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate (PubChem CID 158594815) has the molecular formula C69H108Cl2N10O20P2 and a molecular weight of 1530.53 g/mol. Its IUPAC name is tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate
• PubChem CID: 158594815
• Molecular Formula: C69H108Cl2N10O20P2
• Molecular Weight: 1530.53 g/mol
• Exact Mass: 1528.66
• IUPAC Name: tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate
• SMILES: CC(C)(C)OC(=O)CCC(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)P(C)(C)=O.COCC(CCC(=O)OC(C)(C)C)(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)P(C)(C)=O
• InChI: InChI=1S/C35H55ClN5O10P.C34H53ClN5O10P/c1-32(2,3)48-24(42)16-17-35(20-45-9,52(10,11)44)46-19-23-25-26(50-34(7,8)49-25)29(47-23)41-28-22(18-37-41)27(38-30(36)39-28)40(21-14-12-13-15-21)31(43)51-33(4,5)6;1-31(2,3)47-23(42)15-16-34(19-41,51(9,10)44)45-18-22-24-25(49-33(7,8)48-24)28(46-22)40-27-21(17-36-40)26(37-29(35)38-27)39(20-13-11-12-14-20)30(43)50-32(4,5)6/h18,21,23,25-26,29H,12-17,19-20H2,1-11H3;17,20,22,24-25,28,41H,11-16,18-19H2,1-10H3/t23-,25-,26-,29-,35?;22-,24-,25-,28-,34?/m11/s1
• InChIKey: HUWWRIVPGWHRQY-SBGOXRQASA-N
• XLogP: 12.72
• TPSA: 336.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.53
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate?

The IUPAC name of tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate (CID 158594815) is tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate.

What is the SMILES notation for tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate?

The canonical SMILES for tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate is CC(C)(C)OC(=O)CCC(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)P(C)(C)=O.COCC(CCC(=O)OC(C)(C)C)(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)P(C)(C)=O.

What is the InChIKey of tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate?

The InChIKey is HUWWRIVPGWHRQY-SBGOXRQASA-N. The full InChI is InChI=1S/C35H55ClN5O10P.C34H53ClN5O10P/c1-32(2,3)48-24(42)16-17-35(20-45-9,52(10,11)44)46-19-23-25-26(50-34(7,8)49-25)29(47-23)41-28-22(18-37-41)27(38-30(36)39-28)40(21-14-12-13-15-21)31(43)51-33(4,5)6;1-31(2,3)47-23(42)15-16-34(19-41,51(9,10)44)45-18-22-24-25(49-33(7,8)48-24)28(46-22)40-27-21(17-36-40)26(37-29(35)38-27)39(20-13-11-12-14-20)30(43)50-32(4,5)6/h18,21,23,25-26,29H,12-17,19-20H2,1-11H3;17,20,22,24-25,28,41H,11-16,18-19H2,1-10H3/t23-,25-,26-,29-,35?;22-,24-,25-,28-,34?/m11/s1.

What are the key properties of tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate?

tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate has a molecular weight of 1530.53 g/mol, XLogP of 12.72, 23 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-hydroxypentanoate;tert-butyl 4-[[(3aR,4R,6R,6aR)-4-[6-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[5,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-4-dimethylphosphoryl-5-methoxypentanoate is sourced from PubChem (CID 158594815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).