[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane

C77H118N18O13 — CID 159827183

About [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane (PubChem CID 159827183) has the molecular formula C77H118N18O13 and a molecular weight of 1503.90 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane
• PubChem CID: 159827183
• Molecular Formula: C77H118N18O13
• Molecular Weight: 1503.90 g/mol
• Exact Mass: 1502.91
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane
• SMILES: C.CC(C)C(=O)O[C@@H]1[C@H](O)[C@@H](CN2CCCC23CCN(C)CC3)O[C@H]1n1ccc2c(N)ncnc21.CC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CCCC23CCN(C)CC3)O[C@H]1n1ccc2c(N)ncnc21.CC(C)C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1CN1CCCC12CCN(C)CC2
• InChI: InChI=1S/C28H42N6O5.2C24H36N6O4.CH4/c1-17(2)26(35)38-21-20(15-33-11-6-8-28(33)9-13-32(5)14-10-28)37-25(22(21)39-27(36)18(3)4)34-12-7-19-23(29)30-16-31-24(19)34;1-15(2)23(32)34-19-17(13-29-9-4-6-24(29)7-11-28(3)12-8-24)33-22(18(19)31)30-10-5-16-20(25)26-14-27-21(16)30;1-15(2)23(32)34-19-18(31)17(13-29-9-4-6-24(29)7-11-28(3)12-8-24)33-22(19)30-10-5-16-20(25)26-14-27-21(16)30;/h7,12,16-18,20-22,25H,6,8-11,13-15H2,1-5H3,(H2,29,30,31);2*5,10,14-15,17-19,22,31H,4,6-9,11-13H2,1-3H3,(H2,25,26,27);1H4/t20-,21-,22-,25-;2*17-,18-,19-,22-;/m111./s1
• InChIKey: NMZJQCZPPYKJHP-SYJFWGOLSA-N
• XLogP: 6.04
• TPSA: 362.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.90
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane?

The IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane (CID 159827183) is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane?

The canonical SMILES for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane is C.CC(C)C(=O)O[C@@H]1[C@H](O)[C@@H](CN2CCCC23CCN(C)CC3)O[C@H]1n1ccc2c(N)ncnc21.CC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CCCC23CCN(C)CC3)O[C@H]1n1ccc2c(N)ncnc21.CC(C)C(=O)O[C@H]1[C@@H](O)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1CN1CCCC12CCN(C)CC2.

What is the InChIKey of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane?

The InChIKey is NMZJQCZPPYKJHP-SYJFWGOLSA-N. The full InChI is InChI=1S/C28H42N6O5.2C24H36N6O4.CH4/c1-17(2)26(35)38-21-20(15-33-11-6-8-28(33)9-13-32(5)14-10-28)37-25(22(21)39-27(36)18(3)4)34-12-7-19-23(29)30-16-31-24(19)34;1-15(2)23(32)34-19-17(13-29-9-4-6-24(29)7-11-28(3)12-8-24)33-22(18(19)31)30-10-5-16-20(25)26-14-27-21(16)30;1-15(2)23(32)34-19-18(31)17(13-29-9-4-6-24(29)7-11-28(3)12-8-24)33-22(19)30-10-5-16-20(25)26-14-27-21(16)30;/h7,12,16-18,20-22,25H,6,8-11,13-15H2,1-5H3,(H2,29,30,31);2*5,10,14-15,17-19,22,31H,4,6-9,11-13H2,1-3H3,(H2,25,26,27);1H4/t20-,21-,22-,25-;2*17-,18-,19-,22-;/m111./s1.

What are the key properties of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane?

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane has a molecular weight of 1503.90 g/mol, XLogP of 6.04, 17 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolan-3-yl] 2-methylpropanoate;[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate;methane is sourced from PubChem (CID 159827183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).