4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one

C31H45N9O12P2S2 — CID 170673641

About 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one

4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one (PubChem CID 170673641) has the molecular formula C31H45N9O12P2S2 and a molecular weight of 861.83 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one
• PubChem CID: 170673641
• Molecular Formula: C31H45N9O12P2S2
• Molecular Weight: 861.83 g/mol
• Exact Mass: 861.21
• IUPAC Name: 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one
• SMILES: CC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@@H]1CC[C@H](n2cc(C)c(N)nc2=O)O1
• InChI: InChI=1S/C31H45N9O12P2S2/c1-5-19-20(8-24(49-19)39-11-16(3)27(33)36-30(39)42)51-54(45,56)47-14-22-21(9-25(50-22)40-12-17(4)28(34)37-31(40)43)52-53(44,55)46-13-18-6-7-23(48-18)38-10-15(2)26(32)35-29(38)41/h10-12,18-25H,5-9,13-14H2,1-4H3,(H,44,55)(H,45,56)(H2,32,35,41)(H2,33,36,42)(H2,34,37,43)/t18-,19+,20+,21+,22+,23+,24+,25+,53?,54?/m0/s1
• InChIKey: KPEZOLVZEFXBCV-HUQJTDAESA-N
• XLogP: 2.15
• TPSA: 284.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.83
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one (CID 170673641) is 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one is CC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(=O)(S)OC[C@@H]1CC[C@H](n2cc(C)c(N)nc2=O)O1.

What is the InChIKey of 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one?

The InChIKey is KPEZOLVZEFXBCV-HUQJTDAESA-N. The full InChI is InChI=1S/C31H45N9O12P2S2/c1-5-19-20(8-24(49-19)39-11-16(3)27(33)36-30(39)42)51-54(45,56)47-14-22-21(9-25(50-22)40-12-17(4)28(34)37-31(40)43)52-53(44,55)46-13-18-6-7-23(48-18)38-10-15(2)26(32)35-29(38)41/h10-12,18-25H,5-9,13-14H2,1-4H3,(H,44,55)(H,45,56)(H2,32,35,41)(H2,33,36,42)(H2,34,37,43)/t18-,19+,20+,21+,22+,23+,24+,25+,53?,54?/m0/s1.

What are the key properties of 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one?

4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one has a molecular weight of 861.83 g/mol, XLogP of 2.15, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5S)-5-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-2-yl]-5-methylpyrimidin-2-one is sourced from PubChem (CID 170673641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).