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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol

C63H86N16O16 — CID 159294085

About 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol

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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol (PubChem CID 159294085) has the molecular formula C63H86N16O16 and a molecular weight of 1323.48 g/mol. Its IUPAC name is 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol.

Molecular Properties

• Compound Name: 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol
• PubChem CID: 159294085
• Molecular Formula: C63H86N16O16
• Molecular Weight: 1323.48 g/mol
• Exact Mass: 1322.64
• IUPAC Name: 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol
• SMILES: CC(=O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.CC(C)(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.CC(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.CC1(C)O[C@@H]2[C@@H](C(C)(C)O)O[C@@H](n3ccc4c(N)ncnc43)[C@]2(C)O1
• InChI: InChI=1S/C17H24N4O4.C16H22N4O4.C16H20N4O4.C14H20N4O4/c1-15(2,22)10-11-17(5,25-16(3,4)24-11)14(23-10)21-7-6-9-12(18)19-8-20-13(9)21;2*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;1-13(2,20)9-8(19)14(3,21)12(22-9)18-5-4-7-10(15)16-6-17-11(7)18/h6-8,10-11,14,22H,1-5H3,(H2,18,19,20);5-8,10-11,14,21H,1-4H3,(H2,17,18,19);5-7,10-11,14H,1-4H3,(H2,17,18,19);4-6,8-9,12,19-21H,1-3H3,(H2,15,16,17)/t10-,11+,14+,17+;8?,10-,11-,14-,16-;10-,11-,14-,16-;8-,9+,12-,14-/m0111/s1
• InChIKey: LAMLQZYVYZOSKQ-JXPNIGQISA-N
• XLogP: 4.00
• TPSA: 437.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?

The IUPAC name of 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol (CID 159294085) is 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol.

What is the SMILES notation for 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?

The canonical SMILES for 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol is CC(=O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.CC(C)(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(O)[C@@H]1O.CC(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)O[C@H]12.CC1(C)O[C@@H]2[C@@H](C(C)(C)O)O[C@@H](n3ccc4c(N)ncnc43)[C@]2(C)O1.

What is the InChIKey of 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?

The InChIKey is LAMLQZYVYZOSKQ-JXPNIGQISA-N. The full InChI is InChI=1S/C17H24N4O4.C16H22N4O4.C16H20N4O4.C14H20N4O4/c1-15(2,22)10-11-17(5,25-16(3,4)24-11)14(23-10)21-7-6-9-12(18)19-8-20-13(9)21;2*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;1-13(2,20)9-8(19)14(3,21)12(22-9)18-5-4-7-10(15)16-6-17-11(7)18/h6-8,10-11,14,22H,1-5H3,(H2,18,19,20);5-8,10-11,14,21H,1-4H3,(H2,17,18,19);5-7,10-11,14H,1-4H3,(H2,17,18,19);4-6,8-9,12,19-21H,1-3H3,(H2,15,16,17)/t10-,11+,14+,17+;8?,10-,11-,14-,16-;10-,11-,14-,16-;8-,9+,12-,14-/m0111/s1.

What are the key properties of 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol?

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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol has a molecular weight of 1323.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 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;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]ethanone;2-[(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]propan-2-ol;(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-hydroxypropan-2-yl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 159294085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).