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

C15H20N7O5PS — CID 16726019

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

(4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane (PubChem CID 16726019) has the molecular formula C15H20N7O5PS and a molecular weight of 441.41 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane.

Molecular Properties

• Compound Name: (4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
• PubChem CID: 16726019
• Molecular Formula: C15H20N7O5PS
• Molecular Weight: 441.41 g/mol
• Exact Mass: 441.10
• IUPAC Name: (4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane
• SMILES: Cn1cccc1-c1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O.N
• InChI: InChI=1S/C15H17N6O5PS.H3N/c1-20-4-2-3-7(20)13-19-9-12(16)17-6-18-14(9)21(13)15-10(22)11-8(25-15)5-24-27(23,28)26-11;/h2-4,6,8,10-11,15,22H,5H2,1H3,(H,23,28)(H2,16,17,18);1H3/t8-,10-,11-,15-,27?;/m1./s1
• InChIKey: NGHAMUNKRDIGPI-XBJTWIQLSA-N
• XLogP: 0.47
• TPSA: 177.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane?

The IUPAC name of (4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane (CID 16726019) is (4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane.

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

The canonical SMILES for (4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane is Cn1cccc1-c1nc2c(N)ncnc2n1[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O.N.

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

The InChIKey is NGHAMUNKRDIGPI-XBJTWIQLSA-N. The full InChI is InChI=1S/C15H17N6O5PS.H3N/c1-20-4-2-3-7(20)13-19-9-12(16)17-6-18-14(9)21(13)15-10(22)11-8(25-15)5-24-27(23,28)26-11;/h2-4,6,8,10-11,15,22H,5H2,1H3,(H,23,28)(H2,16,17,18);1H3/t8-,10-,11-,15-,27?;/m1./s1.

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

(4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane has a molecular weight of 441.41 g/mol, XLogP of 0.47, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,7aS)-6-[6-amino-8-(1-methylpyrrol-2-yl)purin-9-yl]-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol;azane is sourced from PubChem (CID 16726019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).