1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C21H27N7O8PS- — CID 170673655

About 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 170673655) has the molecular formula C21H27N7O8PS- and a molecular weight of 568.53 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 170673655
• Molecular Formula: C21H27N7O8PS-
• Molecular Weight: 568.53 g/mol
• Exact Mass: 568.14
• IUPAC Name: 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP([O-])(=S)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C21H28N7O8PS/c1-3-12-13(6-15(35-12)28-9-23-16-17(28)24-20(22)25-19(16)30)36-37(32,38)33-8-11-4-5-14(34-11)27-7-10(2)18(29)26-21(27)31/h7,9,11-15H,3-6,8H2,1-2H3,(H,32,38)(H,26,29,31)(H3,22,24,25,30)/p-1/t11-,12+,13+,14+,15+,37?/m0/s1
• InChIKey: DIKQDTOZUNPNDE-BSYBNEFZSA-M
• XLogP: -0.08
• TPSA: 204.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.53
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 170673655) is 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H]1OP([O-])(=S)OC[C@@H]1CC[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is DIKQDTOZUNPNDE-BSYBNEFZSA-M. The full InChI is InChI=1S/C21H28N7O8PS/c1-3-12-13(6-15(35-12)28-9-23-16-17(28)24-20(22)25-19(16)30)36-37(32,38)33-8-11-4-5-14(34-11)27-7-10(2)18(29)26-21(27)31/h7,9,11-15H,3-6,8H2,1-2H3,(H,32,38)(H,26,29,31)(H3,22,24,25,30)/p-1/t11-,12+,13+,14+,15+,37?/m0/s1.

What are the key properties of 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 568.53 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 170673655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).