(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C11H14N5O5PS2 — CID 121486849

About (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 121486849) has the molecular formula C11H14N5O5PS2 and a molecular weight of 391.37 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 121486849
• Molecular Formula: C11H14N5O5PS2
• Molecular Weight: 391.37 g/mol
• Exact Mass: 391.02
• IUPAC Name: (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: CSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O
• InChI: InChI=1S/C11H14N5O5PS2/c1-24-11-15-5-8(12)13-3-14-9(5)16(11)10-6(17)7-4(20-10)2-19-22(18,23)21-7/h3-4,6-7,10,17H,2H2,1H3,(H,18,23)(H2,12,13,14)/t4-,6-,7-,10-,22?/m1/s1
• InChIKey: QZSMZVHRFQXYAK-VTBLMVRQSA-N
• XLogP: 0.02
• TPSA: 137.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.37
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 121486849) is (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is CSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O.

What is the InChIKey of (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is QZSMZVHRFQXYAK-VTBLMVRQSA-N. The full InChI is InChI=1S/C11H14N5O5PS2/c1-24-11-15-5-8(12)13-3-14-9(5)16(11)10-6(17)7-4(20-10)2-19-22(18,23)21-7/h3-4,6-7,10,17H,2H2,1H3,(H,18,23)(H2,12,13,14)/t4-,6-,7-,10-,22?/m1/s1.

What are the key properties of (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 391.37 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 121486849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).