7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one

C23H39IN4O6Si2 — CID 174031410

About 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one

7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 174031410) has the molecular formula C23H39IN4O6Si2 and a molecular weight of 650.66 g/mol. Its IUPAC name is 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 174031410
• Molecular Formula: C23H39IN4O6Si2
• Molecular Weight: 650.66 g/mol
• Exact Mass: 650.15
• IUPAC Name: 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cc(I)c4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C23H39IN4O6Si2/c1-11(2)35(12(3)4)31-10-16-19(33-36(34-35,13(5)6)14(7)8)18(29)22(32-16)28-9-15(24)17-20(28)26-23(25)27-21(17)30/h9,11-14,16,18-19,22,29H,10H2,1-8H3,(H3,25,26,27,30)/t16-,18+,19+,22-/m1/s1
• InChIKey: AKAYFJBHHMNJBU-PGVBMLAISA-N
• XLogP: 4.13
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 174031410) is 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cc(I)c4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is AKAYFJBHHMNJBU-PGVBMLAISA-N. The full InChI is InChI=1S/C23H39IN4O6Si2/c1-11(2)35(12(3)4)31-10-16-19(33-36(34-35,13(5)6)14(7)8)18(29)22(32-16)28-9-15(24)17-20(28)26-23(25)27-21(17)30/h9,11-14,16,18-19,22,29H,10H2,1-8H3,(H3,25,26,27,30)/t16-,18+,19+,22-/m1/s1.

What are the key properties of 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one?

7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 650.66 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-amino-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 174031410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).