9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine

C15H20Cl2N5O5PS — CID 118125730

About 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine

9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine (PubChem CID 118125730) has the molecular formula C15H20Cl2N5O5PS and a molecular weight of 484.30 g/mol. Its IUPAC name is 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
• PubChem CID: 118125730
• Molecular Formula: C15H20Cl2N5O5PS
• Molecular Weight: 484.30 g/mol
• Exact Mass: 483.03
• IUPAC Name: 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=S)(OC(C)C)O[C@H]2C1(Cl)Cl
• InChI: InChI=1S/C15H20Cl2N5O5PS/c1-4-23-12-9-11(20-14(18)21-12)22(6-19-9)13-15(16,17)10-8(25-13)5-24-28(29,27-10)26-7(2)3/h6-8,10,13H,4-5H2,1-3H3,(H2,18,20,21)/t8-,10-,13-,28+/m1/s1
• InChIKey: JWYNQPLFTPZWIK-ALCHNCBHSA-N
• XLogP: 2.94
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.30
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The IUPAC name of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine (CID 118125730) is 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine.

What is the SMILES notation for 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The canonical SMILES for 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=S)(OC(C)C)O[C@H]2C1(Cl)Cl.

What is the InChIKey of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The InChIKey is JWYNQPLFTPZWIK-ALCHNCBHSA-N. The full InChI is InChI=1S/C15H20Cl2N5O5PS/c1-4-23-12-9-11(20-14(18)21-12)22(6-19-9)13-15(16,17)10-8(25-13)5-24-28(29,27-10)26-7(2)3/h6-8,10,13H,4-5H2,1-3H3,(H2,18,20,21)/t8-,10-,13-,28+/m1/s1.

What are the key properties of 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine has a molecular weight of 484.30 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine is sourced from PubChem (CID 118125730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).