5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid

C21H31N5O17P2 — CID 169443686

About 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid

5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid (PubChem CID 169443686) has the molecular formula C21H31N5O17P2 and a molecular weight of 691.47 g/mol. Its IUPAC name is 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid
• PubChem CID: 169443686
• Molecular Formula: C21H31N5O17P2
• Molecular Weight: 691.47 g/mol
• Exact Mass: 691.14
• IUPAC Name: 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid
• SMILES: [2H]C([2H])(C(=O)O)C(C)C([2H])([2H])C(=O)O[C@H]1C(O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C21H31N5O17P2/c1-8(2-11(27)28)3-12(29)42-17-15(31)10(41-21(17)33)5-39-45(36,37)43-44(34,35)38-4-9-14(30)16(32)20(40-9)26-7-25-13-18(22)23-6-24-19(13)26/h6-10,14-17,20-21,30-33H,2-5H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H2,22,23,24)/t8?,9-,10-,14-,15-,16-,17-,20-,21?/m1/s1/i2D2,3D2
• InChIKey: SHPVFRMMVWFANO-GNPKRTISSA-N
• XLogP: -2.23
• TPSA: 334.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.47
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid (CID 169443686) is 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid is [2H]C([2H])(C(=O)O)C(C)C([2H])([2H])C(=O)O[C@H]1C(O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid?

The InChIKey is SHPVFRMMVWFANO-GNPKRTISSA-N. The full InChI is InChI=1S/C21H31N5O17P2/c1-8(2-11(27)28)3-12(29)42-17-15(31)10(41-21(17)33)5-39-45(36,37)43-44(34,35)38-4-9-14(30)16(32)20(40-9)26-7-25-13-18(22)23-6-24-19(13)26/h6-10,14-17,20-21,30-33H,2-5H2,1H3,(H,27,28)(H,34,35)(H,36,37)(H2,22,23,24)/t8?,9-,10-,14-,15-,16-,17-,20-,21?/m1/s1/i2D2,3D2.

What are the key properties of 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid?

5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid has a molecular weight of 691.47 g/mol, XLogP of -2.23, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl]oxy-2,2,4,4-tetradeuterio-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 169443686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).