(6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

C22H38ClN5O5Si2 — CID 10697793

About (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol

(6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (PubChem CID 10697793) has the molecular formula C22H38ClN5O5Si2 and a molecular weight of 544.20 g/mol. Its IUPAC name is (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.

Molecular Properties

• Compound Name: (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
• PubChem CID: 10697793
• Molecular Formula: C22H38ClN5O5Si2
• Molecular Weight: 544.20 g/mol
• Exact Mass: 543.21
• IUPAC Name: (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol
• SMILES: CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C22H38ClN5O5Si2/c1-11(2)34(12(3)4)30-9-15-18(32-35(33-34,13(5)6)14(7)8)17(29)21(31-15)28-10-25-16-19(24)26-22(23)27-20(16)28/h10-15,17-18,21,29H,9H2,1-8H3,(H2,24,26,27)/t15-,17-,18+,21-/m0/s1
• InChIKey: WQJVQPBOCTVQQD-JWVYWZTKSA-N
• XLogP: 4.28
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.20
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

The IUPAC name of (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol (CID 10697793) is (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol.

What is the SMILES notation for (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

The canonical SMILES for (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is CC(C)[Si]1(C(C)C)OC[C@@H]2O[C@H](n3cnc4c(N)nc(Cl)nc43)[C@@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

The InChIKey is WQJVQPBOCTVQQD-JWVYWZTKSA-N. The full InChI is InChI=1S/C22H38ClN5O5Si2/c1-11(2)34(12(3)4)30-9-15-18(32-35(33-34,13(5)6)14(7)8)17(29)21(31-15)28-10-25-16-19(24)26-22(23)27-20(16)28/h10-15,17-18,21,29H,9H2,1-8H3,(H2,24,26,27)/t15-,17-,18+,21-/m0/s1.

What are the key properties of (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol?

(6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol has a molecular weight of 544.20 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,8S,9S,9aS)-8-(6-amino-2-chloropurin-9-yl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-9-ol is sourced from PubChem (CID 10697793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).