(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

C32H41N5O5 — CID 118122361

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (PubChem CID 118122361) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one.

Molecular Properties

• Compound Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
• PubChem CID: 118122361
• Molecular Formula: C32H41N5O5
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.31
• IUPAC Name: (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one
• SMILES: C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cn(C)c3nc(N)ncc23)OC1=O
• InChI: InChI=1S/C32H41N5O5/c1-19-24(31(2)8-7-27(39)32(3,18-38)26(31)15-25(19)37-9-11-41-12-10-37)6-5-20-13-22(42-29(20)40)14-21-17-36(4)28-23(21)16-34-30(33)35-28/h5-6,13-14,16-17,24-27,38-39H,1,7-12,15,18H2,2-4H3,(H2,33,34,35)/b6-5+,22-14+/t24?,25?,26?,27-,31-,32+/m1/s1
• InChIKey: FSSCJGKPOMAUOQ-KVNRIXFESA-N
• XLogP: 2.98
• TPSA: 135.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one (CID 118122361) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one.

What is the SMILES notation for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2cn(C)c3nc(N)ncc23)OC1=O.

What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

The InChIKey is FSSCJGKPOMAUOQ-KVNRIXFESA-N. The full InChI is InChI=1S/C32H41N5O5/c1-19-24(31(2)8-7-27(39)32(3,18-38)26(31)15-25(19)37-9-11-41-12-10-37)6-5-20-13-22(42-29(20)40)14-21-17-36(4)28-23(21)16-34-30(33)35-28/h5-6,13-14,16-17,24-27,38-39H,1,7-12,15,18H2,2-4H3,(H2,33,34,35)/b6-5+,22-14+/t24?,25?,26?,27-,31-,32+/m1/s1.

What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one?

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one has a molecular weight of 575.71 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(2-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).