[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C30H41ClN5O13P — CID 159113471

About [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 159113471) has the molecular formula C30H41ClN5O13P and a molecular weight of 746.11 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• PubChem CID: 159113471
• Molecular Formula: C30H41ClN5O13P
• Molecular Weight: 746.11 g/mol
• Exact Mass: 745.21
• IUPAC Name: [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
• SMILES: Cc1ccc([C@@H](C)Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C30H41ClN5O13P/c1-16(2)47-29(39)43-13-45-50(41,46-14-44-30(40)48-17(3)4)15-42-12-22-23(37)24(38)27(49-22)36-26-21(11-32-36)25(34-28(31)35-26)33-19(6)20-9-7-18(5)8-10-20/h7-11,16-17,19,22-24,27,37-38H,12-15H2,1-6H3,(H,33,34,35)/t19-,22-,23-,24-,27-/m1/s1
• InChIKey: ASZSYUBFUWBBJD-YKVYKZNASA-N
• XLogP: 4.82
• TPSA: 221.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.11
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 159113471) is [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is Cc1ccc([C@@H](C)Nc2nc(Cl)nc3c2cnn3[C@@H]2O[C@H](COCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

The InChIKey is ASZSYUBFUWBBJD-YKVYKZNASA-N. The full InChI is InChI=1S/C30H41ClN5O13P/c1-16(2)47-29(39)43-13-45-50(41,46-14-44-30(40)48-17(3)4)15-42-12-22-23(37)24(38)27(49-22)36-26-21(11-32-36)25(34-28(31)35-26)33-19(6)20-9-7-18(5)8-10-20/h7-11,16-17,19,22-24,27,37-38H,12-15H2,1-6H3,(H,33,34,35)/t19-,22-,23-,24-,27-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?

[[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 746.11 g/mol, XLogP of 4.82, 16 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 159113471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).