[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)

C39H73N13O14P2 — CID 172884931

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine) (PubChem CID 172884931) has the molecular formula C39H73N13O14P2 and a molecular weight of 1010.04 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine).

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)
• PubChem CID: 172884931
• Molecular Formula: C39H73N13O14P2
• Molecular Weight: 1010.04 g/mol
• Exact Mass: 1009.49
• IUPAC Name: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)
• SMILES: CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C21H28N10O14P2.3C6H15N/c1-40-14-13(8(3-41-46(35,36)37)44-20(14)30-5-26-9-15(22)24-4-25-16(9)30)45-47(38,39)42-2-7-11(32)12(33)19(43-7)31-6-27-10-17(31)28-21(23)29-18(10)34;3*1-4-7(5-2)6-3/h4-8,11-14,19-20,32-33H,2-3H2,1H3,(H,38,39)(H2,22,24,25)(H2,35,36,37)(H3,23,28,29,34);3*4-6H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-;;;/m1.../s1
• InChIKey: LBJHJQMGSHXCHF-JJCYRVQFSA-N
• XLogP: 1.31
• TPSA: 359.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.04
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)?

The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine) (CID 172884931) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine).

What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)?

The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.CO[C@@H]1[C@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)?

The InChIKey is LBJHJQMGSHXCHF-JJCYRVQFSA-N. The full InChI is InChI=1S/C21H28N10O14P2.3C6H15N/c1-40-14-13(8(3-41-46(35,36)37)44-20(14)30-5-26-9-15(22)24-4-25-16(9)30)45-47(38,39)42-2-7-11(32)12(33)19(43-7)31-6-27-10-17(31)28-21(23)29-18(10)34;3*1-4-7(5-2)6-3/h4-8,11-14,19-20,32-33H,2-3H2,1H3,(H,38,39)(H2,22,24,25)(H2,35,36,37)(H3,23,28,29,34);3*4-6H2,1-3H3/t7-,8-,11-,12-,13-,14-,19-,20-;;;/m1.../s1.

What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine)?

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine) has a molecular weight of 1010.04 g/mol, XLogP of 1.31, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;tris(N,N-diethylethanamine) is sourced from PubChem (CID 172884931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).