(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate

C64H90N17O25P3 — CID 159094250

About (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate

(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate (PubChem CID 159094250) has the molecular formula C64H90N17O25P3 and a molecular weight of 1590.44 g/mol. Its IUPAC name is (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate
• PubChem CID: 159094250
• Molecular Formula: C64H90N17O25P3
• Molecular Weight: 1590.44 g/mol
• Exact Mass: 1589.55
• IUPAC Name: (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate
• SMILES: C[C@@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.C[C@@H](OP(=O)(O)O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.C[C@@H](OP(=O)(O)O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.C[C@@H](OP(=O)(O)OCCC#N)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12
• InChI: InChI=1S/C19H26N5O7P.C16H23N4O7P.C16H22N4O4.C13H19N4O7P/c1-11(30-32(25,26)27-9-5-7-20)13-14-19(4,31-18(2,3)29-14)17(28-13)24-8-6-12-15(21)22-10-23-16(12)24;1-8(26-28(21,22)23)10-11-16(4,27-15(2,3)25-11)14(24-10)20-6-5-9-12(17)18-7-19-13(9)20;1-8(21)10-11-16(4,24-15(2,3)23-11)14(22-10)20-6-5-9-12(17)18-7-19-13(9)20;1-6(24-25(20,21)22)8-9(18)13(2,19)12(23-8)17-4-3-7-10(14)15-5-16-11(7)17/h6,8,10-11,13-14,17H,5,9H2,1-4H3,(H,25,26)(H2,21,22,23);5-8,10-11,14H,1-4H3,(H2,17,18,19)(H2,21,22,23);5-8,10-11,14,21H,1-4H3,(H2,17,18,19);3-6,8-9,12,18-19H,1-2H3,(H2,14,15,16)(H2,20,21,22)/t11-,13-,14-,17-,19-;2*8-,10-,11-,14-,16-;6-,8-,9-,12-,13-/m1111/s1
• InChIKey: KCLNIXRIKJEYMK-QAGLPTFKSA-N
• XLogP: 4.30
• TPSA: 592.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 37
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.44
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate?

The IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate (CID 159094250) is (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate.

What is the SMILES notation for (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate?

The canonical SMILES for (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate is C[C@@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.C[C@@H](OP(=O)(O)O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.C[C@@H](OP(=O)(O)O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.C[C@@H](OP(=O)(O)OCCC#N)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.

What is the InChIKey of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate?

The InChIKey is KCLNIXRIKJEYMK-QAGLPTFKSA-N. The full InChI is InChI=1S/C19H26N5O7P.C16H23N4O7P.C16H22N4O4.C13H19N4O7P/c1-11(30-32(25,26)27-9-5-7-20)13-14-19(4,31-18(2,3)29-14)17(28-13)24-8-6-12-15(21)22-10-23-16(12)24;1-8(26-28(21,22)23)10-11-16(4,27-15(2,3)25-11)14(24-10)20-6-5-9-12(17)18-7-19-13(9)20;1-8(21)10-11-16(4,24-15(2,3)23-11)14(22-10)20-6-5-9-12(17)18-7-19-13(9)20;1-6(24-25(20,21)22)8-9(18)13(2,19)12(23-8)17-4-3-7-10(14)15-5-16-11(7)17/h6,8,10-11,13-14,17H,5,9H2,1-4H3,(H,25,26)(H2,21,22,23);5-8,10-11,14H,1-4H3,(H2,17,18,19)(H2,21,22,23);5-8,10-11,14,21H,1-4H3,(H2,17,18,19);3-6,8-9,12,18-19H,1-2H3,(H2,14,15,16)(H2,20,21,22)/t11-,13-,14-,17-,19-;2*8-,10-,11-,14-,16-;6-,8-,9-,12-,13-/m1111/s1.

What are the key properties of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate?

(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate has a molecular weight of 1590.44 g/mol, XLogP of 4.30, 17 rotatable bonds, 12 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] 2-cyanoethyl hydrogen phosphate;[(1R)-1-[(3aR,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethyl] dihydrogen phosphate;[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethyl] dihydrogen phosphate is sourced from PubChem (CID 159094250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).