[[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid

C20H31N8O18P3 — CID 136784195

About [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid

[[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid (PubChem CID 136784195) has the molecular formula C20H31N8O18P3 and a molecular weight of 764.43 g/mol. Its IUPAC name is [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid.

Molecular Properties

• Compound Name: [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid
• PubChem CID: 136784195
• Molecular Formula: C20H31N8O18P3
• Molecular Weight: 764.43 g/mol
• Exact Mass: 764.10
• IUPAC Name: [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid
• SMILES: CN1CN(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)C[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C20H31N8O18P3/c1-26-6-28(15-10(26)16(33)25-19(22)24-15)44-18-14(32)11(29)7(43-18)4-41-48(37,38)46-49(39,40)45-47(35,36)5-8-12(30)13(31)17(42-8)27-3-2-9(21)23-20(27)34/h2-3,7-8,11-14,17-18,29-32H,4-6H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,34)(H3,22,24,25,33)/t7-,8-,11-,12-,13-,14-,17-,18+/m1/s1
• InChIKey: UZYTXDSUHXJRGX-WAVHMYOWSA-N
• XLogP: -4.16
• TPSA: 387.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.43
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid?

The IUPAC name of [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid (CID 136784195) is [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid.

What is the SMILES notation for [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid?

The canonical SMILES for [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid is CN1CN(O[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)C[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21.

What is the InChIKey of [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid?

The InChIKey is UZYTXDSUHXJRGX-WAVHMYOWSA-N. The full InChI is InChI=1S/C20H31N8O18P3/c1-26-6-28(15-10(26)16(33)25-19(22)24-15)44-18-14(32)11(29)7(43-18)4-41-48(37,38)46-49(39,40)45-47(35,36)5-8-12(30)13(31)17(42-8)27-3-2-9(21)23-20(27)34/h2-3,7-8,11-14,17-18,29-32H,4-6H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H2,21,23,34)(H3,22,24,25,33)/t7-,8-,11-,12-,13-,14-,17-,18+/m1/s1.

What are the key properties of [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid?

[[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid has a molecular weight of 764.43 g/mol, XLogP of -4.16, 12 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,3S,4R,5S)-5-[(2-amino-7-methyl-6-oxo-1,8-dihydropurin-9-yl)oxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-[[(2S,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]phosphinic acid is sourced from PubChem (CID 136784195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).