[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate

C21H29N7O14P2 — CID 174093631

About [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 174093631) has the molecular formula C21H29N7O14P2 and a molecular weight of 665.45 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 174093631
• Molecular Formula: C21H29N7O14P2
• Molecular Weight: 665.45 g/mol
• Exact Mass: 665.12
• IUPAC Name: [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)(O)O[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO
• InChI: InChI=1S/C21H29N7O14P2/c1-9-4-27(21(32)26-19(9)31)13-3-10(11(5-29)39-13)41-44(35,36)42-16-12(6-38-43(33,34)37-2)40-20(15(16)30)28-8-25-14-17(22)23-7-24-18(14)28/h4,7-8,10-13,15-16,20,29-30H,3,5-6H2,1-2H3,(H,33,34)(H,35,36)(H2,22,23,24)(H,26,31,32)/t10-,11-,12+,13-,15-,16?,20+/m0/s1
• InChIKey: RENLQZUOTXVIPB-ICVBCVHOSA-N
• XLogP: -1.56
• TPSA: 294.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.45
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 174093631) is [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1OP(=O)(O)O[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H]1CO.

What is the InChIKey of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is RENLQZUOTXVIPB-ICVBCVHOSA-N. The full InChI is InChI=1S/C21H29N7O14P2/c1-9-4-27(21(32)26-19(9)31)13-3-10(11(5-29)39-13)41-44(35,36)42-16-12(6-38-43(33,34)37-2)40-20(15(16)30)28-8-25-14-17(22)23-7-24-18(14)28/h4,7-8,10-13,15-16,20,29-30H,3,5-6H2,1-2H3,(H,33,34)(H,35,36)(H2,22,23,24)(H,26,31,32)/t10-,11-,12+,13-,15-,16?,20+/m0/s1.

What are the key properties of [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate?

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 665.45 g/mol, XLogP of -1.56, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[(2S,3S,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphoryl]oxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 174093631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).