9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron

C21H23N8O7PS — CID 159893123

About 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron (PubChem CID 159893123) has the molecular formula C21H23N8O7PS and a molecular weight of 562.51 g/mol. Its IUPAC name is 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron.

Molecular Properties

• Compound Name: 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron
• PubChem CID: 159893123
• Molecular Formula: C21H23N8O7PS
• Molecular Weight: 562.51 g/mol
• Exact Mass: 562.11
• IUPAC Name: 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron
• SMILES: Nc1nc2c(nc(SCCc3cn(Cc4ccccc4)nn3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1.[H+]
• InChI: InChI=1S/C21H23N8O7PS/c22-20-24-17-14(18(31)25-20)23-21(29(17)19-15(30)16-13(35-19)10-34-37(32,33)36-16)38-7-6-12-9-28(27-26-12)8-11-4-2-1-3-5-11/h1-5,9,13,15-16,19,30H,6-8,10H2,(H,32,33)(H3,22,24,25,31)/t13?,15?,16-,19-/m1/s1
• InChIKey: AKWKKKVTTKACDI-VLEUTVDFSA-N
• XLogP: -0.07
• TPSA: 208.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.51
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron?

The IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron (CID 159893123) is 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron.

What is the SMILES notation for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron?

The canonical SMILES for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron is Nc1nc2c(nc(SCCc3cn(Cc4ccccc4)nn3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1.[H+].

What is the InChIKey of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron?

The InChIKey is AKWKKKVTTKACDI-VLEUTVDFSA-N. The full InChI is InChI=1S/C21H23N8O7PS/c22-20-24-17-14(18(31)25-20)23-21(29(17)19-15(30)16-13(35-19)10-34-37(32,33)36-16)38-7-6-12-9-28(27-26-12)8-11-4-2-1-3-5-11/h1-5,9,13,15-16,19,30H,6-8,10H2,(H,32,33)(H3,22,24,25,31)/t13?,15?,16-,19-/m1/s1.

What are the key properties of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron?

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron has a molecular weight of 562.51 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[2-(1-benzyltriazol-4-yl)ethylsulfanyl]-1H-purin-6-one;hydron is sourced from PubChem (CID 159893123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).