1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H39N7O15P2S2 — CID 164730182

About 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 164730182) has the molecular formula C26H39N7O15P2S2 and a molecular weight of 815.71 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 164730182
• Molecular Formula: C26H39N7O15P2S2
• Molecular Weight: 815.71 g/mol
• Exact Mass: 815.14
• IUPAC Name: 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COCCOC1[C@@H](OP(O)(=S)OC[C@@H]2CC(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O2)[C@@H](COP(O)(O)=S)O[C@H]1n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C26H39N7O15P2S2/c1-13-9-32(26(36)31-21(13)34)24-19(43-7-5-41-3)18(16(47-24)11-44-49(37,38)51)48-50(39,52)45-10-14-8-15(42-6-4-40-2)23(46-14)33-12-28-17-20(33)29-25(27)30-22(17)35/h9,12,14-16,18-19,23-24H,4-8,10-11H2,1-3H3,(H,39,52)(H,31,34,36)(H2,37,38,51)(H3,27,29,30,35)/t14-,15?,16+,18-,19?,23+,24+,50?/m0/s1
• InChIKey: IVDVVKHPQBMXKM-SLCRQLDLSA-N
• XLogP: -1.35
• TPSA: 288.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.71
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 164730182) is 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is COCCOC1[C@@H](OP(O)(=S)OC[C@@H]2CC(OCCOC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O2)[C@@H](COP(O)(O)=S)O[C@H]1n1cc(C)c(=O)[nH]c1=O.

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

The InChIKey is IVDVVKHPQBMXKM-SLCRQLDLSA-N. The full InChI is InChI=1S/C26H39N7O15P2S2/c1-13-9-32(26(36)31-21(13)34)24-19(43-7-5-41-3)18(16(47-24)11-44-49(37,38)51)48-50(39,52)45-10-14-8-15(42-6-4-40-2)23(46-14)33-12-28-17-20(33)29-25(27)30-22(17)35/h9,12,14-16,18-19,23-24H,4-8,10-11H2,1-3H3,(H,39,52)(H,31,34,36)(H2,37,38,51)(H3,27,29,30,35)/t14-,15?,16+,18-,19?,23+,24+,50?/m0/s1.

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

1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 815.71 g/mol, XLogP of -1.35, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 164730182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).