2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C67H93N20O25P3S-4 — CID 159585523

About 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 159585523) has the molecular formula C67H93N20O25P3S-4 and a molecular weight of 1703.58 g/mol. Its IUPAC name is 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 159585523
• Molecular Formula: C67H93N20O25P3S-4
• Molecular Weight: 1703.58 g/mol
• Exact Mass: 1702.56
• IUPAC Name: 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: CCC1OC(n2nc(CCO)c3c(NO)ncnc32)CC1C.CCC1OC(n2nc(CCOS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3c(NO)ncnc32)CC1C.O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2nc3c4c(ncnc42)NOCC3)CC1O.OCC1OC(n2nc3c4c(ncnc42)NOCC3)CC1O
• InChI: InChI=1S/C29H43N5O5S.C14H21N5O3.C12H18N5O13P3.C12H15N5O4/c1-9-24-19(8)12-25(39-24)34-29-26(28(33-35)30-15-31-29)23(32-34)10-11-38-40(36,37)27-21(17(4)5)13-20(16(2)3)14-22(27)18(6)7;1-3-10-8(2)6-11(22-10)19-14-12(9(17-19)4-5-20)13(18-21)15-7-16-14;18-7-3-9(17-12-10-6(15-17)1-2-26-16-11(10)13-5-14-12)28-8(7)4-27-32(22,23)30-33(24,25)29-31(19,20)21;18-4-8-7(19)3-9(21-8)17-12-10-6(15-17)1-2-20-16-11(10)13-5-14-12/h13-19,24-25,35H,9-12H2,1-8H3,(H,30,31,33);7-8,10-11,20-21H,3-6H2,1-2H3,(H,15,16,18);5,7-9,18H,1-4H2,(H,22,23)(H,24,25)(H,13,14,16)(H2,19,20,21);5,7-9,18-19H,1-4H2,(H,13,14,16)/p-4
• InChIKey: MJOHKCMWWNCADJ-UHFFFAOYSA-J
• XLogP: 4.33
• TPSA: 613.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 45
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 159585523) is 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CCC1OC(n2nc(CCO)c3c(NO)ncnc32)CC1C.CCC1OC(n2nc(CCOS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)c3c(NO)ncnc32)CC1C.O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OCC1OC(n2nc3c4c(ncnc42)NOCC3)CC1O.OCC1OC(n2nc3c4c(ncnc42)NOCC3)CC1O.

What is the InChIKey of 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is MJOHKCMWWNCADJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H43N5O5S.C14H21N5O3.C12H18N5O13P3.C12H15N5O4/c1-9-24-19(8)12-25(39-24)34-29-26(28(33-35)30-15-31-29)23(32-34)10-11-38-40(36,37)27-21(17(4)5)13-20(16(2)3)14-22(27)18(6)7;1-3-10-8(2)6-11(22-10)19-14-12(9(17-19)4-5-20)13(18-21)15-7-16-14;18-7-3-9(17-12-10-6(15-17)1-2-26-16-11(10)13-5-14-12)28-8(7)4-27-32(22,23)30-33(24,25)29-31(19,20)21;18-4-8-7(19)3-9(21-8)17-12-10-6(15-17)1-2-20-16-11(10)13-5-14-12/h13-19,24-25,35H,9-12H2,1-8H3,(H,30,31,33);7-8,10-11,20-21H,3-6H2,1-2H3,(H,15,16,18);5,7-9,18H,1-4H2,(H,22,23)(H,24,25)(H,13,14,16)(H2,19,20,21);5,7-9,18-19H,1-4H2,(H,13,14,16)/p-4.

What are the key properties of 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 1703.58 g/mol, XLogP of 4.33, 26 rotatable bonds, 10 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethanol;2-[1-(5-ethyl-4-methyloxolan-2-yl)-4-(hydroxyamino)pyrazolo[3,4-d]pyrimidin-3-yl]ethyl 2,4,6-tri(propan-2-yl)benzenesulfonate;2-(hydroxymethyl)-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-3-ol;[[[3-hydroxy-5-(10-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 159585523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).