[(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

C44H50Cl4N10O15P2 — CID 159248185

About [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid

[(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (PubChem CID 159248185) has the molecular formula C44H50Cl4N10O15P2 and a molecular weight of 1162.70 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
• PubChem CID: 159248185
• Molecular Formula: C44H50Cl4N10O15P2
• Molecular Weight: 1162.70 g/mol
• Exact Mass: 1160.17
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
• SMILES: CCOP(C)(=O)CC(=O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.O=C(CP(=O)(O)O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H30Cl2N5O7P.C19H20Cl2N5O8P/c1-5-36-40(4,34)13-18(33)35-12-17-19-20(39-25(2,3)38-19)23(37-17)32-22-15(11-29-32)21(30-24(27)31-22)28-10-14-8-6-7-9-16(14)26;20-11-4-2-1-3-9(11)5-22-16-10-6-23-26(17(10)25-19(21)24-16)18-15(29)14(28)12(34-18)7-33-13(27)8-35(30,31)32/h6-9,11,17,19-20,23H,5,10,12-13H2,1-4H3,(H,28,30,31);1-4,6,12,14-15,18,28-29H,5,7-8H2,(H,22,24,25)(H2,30,31,32)/t17-,19-,20-,23-,40?;12-,14-,15-,18-/m11/s1
• InChIKey: KUYFDHBVSVLAAK-XMVINBKPSA-N
• XLogP: 5.74
• TPSA: 325.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1162.70
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid (CID 159248185) is [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is CCOP(C)(=O)CC(=O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.O=C(CP(=O)(O)O)OC[C@H]1O[C@@H](n2ncc3c(NCc4ccccc4Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

The InChIKey is KUYFDHBVSVLAAK-XMVINBKPSA-N. The full InChI is InChI=1S/C25H30Cl2N5O7P.C19H20Cl2N5O8P/c1-5-36-40(4,34)13-18(33)35-12-17-19-20(39-25(2,3)38-19)23(37-17)32-22-15(11-29-32)21(30-24(27)31-22)28-10-14-8-6-7-9-16(14)26;20-11-4-2-1-3-9(11)5-22-16-10-6-23-26(17(10)25-19(21)24-16)18-15(29)14(28)12(34-18)7-33-13(27)8-35(30,31)32/h6-9,11,17,19-20,23H,5,10,12-13H2,1-4H3,(H,28,30,31);1-4,6,12,14-15,18,28-29H,5,7-8H2,(H,22,24,25)(H2,30,31,32)/t17-,19-,20-,23-,40?;12-,14-,15-,18-/m11/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid?

[(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid has a molecular weight of 1162.70 g/mol, XLogP of 5.74, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[ethoxy(methyl)phosphoryl]acetate;[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 159248185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).