N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron

C19H21N6O8PS — CID 161398776

About N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron

N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron (PubChem CID 161398776) has the molecular formula C19H21N6O8PS and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron.

Molecular Properties

• Compound Name: N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron
• PubChem CID: 161398776
• Molecular Formula: C19H21N6O8PS
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.09
• IUPAC Name: N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron
• SMILES: Nc1nc2c(nc(SCCNC(=O)c3ccccc3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1.[H+]
• InChI: InChI=1S/C19H21N6O8PS/c20-18-23-14-11(16(28)24-18)22-19(35-7-6-21-15(27)9-4-2-1-3-5-9)25(14)17-12(26)13-10(32-17)8-31-34(29,30)33-13/h1-5,10,12-13,17,26H,6-8H2,(H,21,27)(H,29,30)(H3,20,23,24,28)/t10?,12?,13-,17-/m1/s1
• InChIKey: DIANGFVBCHAASQ-MXUAARBISA-N
• XLogP: -0.52
• TPSA: 206.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron?

The IUPAC name of N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron (CID 161398776) is N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron.

What is the SMILES notation for N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron?

The canonical SMILES for N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron is Nc1nc2c(nc(SCCNC(=O)c3ccccc3)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)[nH]1.[H+].

What is the InChIKey of N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron?

The InChIKey is DIANGFVBCHAASQ-MXUAARBISA-N. The full InChI is InChI=1S/C19H21N6O8PS/c20-18-23-14-11(16(28)24-18)22-19(35-7-6-21-15(27)9-4-2-1-3-5-9)25(14)17-12(26)13-10(32-17)8-31-34(29,30)33-13/h1-5,10,12-13,17,26H,6-8H2,(H,21,27)(H,29,30)(H3,20,23,24,28)/t10?,12?,13-,17-/m1/s1.

What are the key properties of N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron?

N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron has a molecular weight of 524.45 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[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-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron is sourced from PubChem (CID 161398776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).