(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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate

C90H116N18O24P2 — CID 157455083

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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate

(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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate (PubChem CID 157455083) has the molecular formula C90H116N18O24P2 and a molecular weight of 1895.97 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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate.

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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate
• PubChem CID: 157455083
• Molecular Formula: C90H116N18O24P2
• Molecular Weight: 1895.97 g/mol
• Exact Mass: 1894.79
• 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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate
• SMILES: CCCCOC(=O)CNP(=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.CCCCOC(=O)CNP(=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.C[C@@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.C[C@@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12
• InChI: InChI=1S/C32H40N5O8P.C29H36N5O8P.C16H22N4O4.C13H18N4O4/c1-6-7-17-40-25(38)18-36-46(39,44-24-14-10-12-21-11-8-9-13-22(21)24)43-20(2)26-27-32(5,45-31(3,4)42-27)30(41-26)37-16-15-23-28(33)34-19-35-29(23)37;1-4-5-15-39-23(35)16-33-43(38,42-22-12-8-10-19-9-6-7-11-20(19)22)41-18(2)24-25(36)29(3,37)28(40-24)34-14-13-21-26(30)31-17-32-27(21)34;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(18)8-9(19)13(2,20)12(21-8)17-4-3-7-10(14)15-5-16-11(7)17/h8-16,19-20,26-27,30H,6-7,17-18H2,1-5H3,(H,36,39)(H2,33,34,35);6-14,17-18,24-25,28,36-37H,4-5,15-16H2,1-3H3,(H,33,38)(H2,30,31,32);5-8,10-11,14,21H,1-4H3,(H2,17,18,19);3-6,8-9,12,18-20H,1-2H3,(H2,14,15,16)/t20-,26-,27-,30-,32-,46?;18-,24-,25-,28-,29-,43?;8-,10-,11-,14-,16-;6-,8-,9-,12-,13-/m1111/s1
• InChIKey: BTGJBFYKWFRRGD-HXEKCRILSA-N
• XLogP: 9.81
• TPSA: 569.86 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.97
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate?

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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate (CID 157455083) 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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate.

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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate?

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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate is CCCCOC(=O)CNP(=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.CCCCOC(=O)CNP(=O)(Oc1cccc2ccccc12)O[C@H](C)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.C[C@@H](O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.C[C@@H](O)[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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate?

The InChIKey is BTGJBFYKWFRRGD-HXEKCRILSA-N. The full InChI is InChI=1S/C32H40N5O8P.C29H36N5O8P.C16H22N4O4.C13H18N4O4/c1-6-7-17-40-25(38)18-36-46(39,44-24-14-10-12-21-11-8-9-13-22(21)24)43-20(2)26-27-32(5,45-31(3,4)42-27)30(41-26)37-16-15-23-28(33)34-19-35-29(23)37;1-4-5-15-39-23(35)16-33-43(38,42-22-12-8-10-19-9-6-7-11-20(19)22)41-18(2)24-25(36)29(3,37)28(40-24)34-14-13-21-26(30)31-17-32-27(21)34;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(18)8-9(19)13(2,20)12(21-8)17-4-3-7-10(14)15-5-16-11(7)17/h8-16,19-20,26-27,30H,6-7,17-18H2,1-5H3,(H,36,39)(H2,33,34,35);6-14,17-18,24-25,28,36-37H,4-5,15-16H2,1-3H3,(H,33,38)(H2,30,31,32);5-8,10-11,14,21H,1-4H3,(H2,17,18,19);3-6,8-9,12,18-20H,1-2H3,(H2,14,15,16)/t20-,26-,27-,30-,32-,46?;18-,24-,25-,28-,29-,43?;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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate?

(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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate has a molecular weight of 1895.97 g/mol, XLogP of 9.81, 28 rotatable bonds, 12 hydrogen bond donors, and 40 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;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1R)-1-hydroxyethyl]-3-methyloxolane-3,4-diol;butyl 2-[[[(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]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate;butyl 2-[[[(1R)-1-[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]ethoxy]-naphthalen-1-yloxyphosphoryl]amino]acetate is sourced from PubChem (CID 157455083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).