(2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid

C31H45N9O18P2 — CID 146471571

About (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid

(2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid (PubChem CID 146471571) has the molecular formula C31H45N9O18P2 and a molecular weight of 893.69 g/mol. Its IUPAC name is (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid
• PubChem CID: 146471571
• Molecular Formula: C31H45N9O18P2
• Molecular Weight: 893.69 g/mol
• Exact Mass: 893.24
• IUPAC Name: (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid
• SMILES: C=CCCC(=O)N(C)C(COCC(C)O)(C(=O)O)C1C(COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
• InChI: InChI=1S/C31H45N9O18P2/c1-4-5-6-19(42)38(3)31(29(45)46,12-53-9-15(2)41)20-16(56-27(22(20)43)40-14-36-21-25(33)34-13-35-26(21)40)10-55-60(51,52)58-24-17(11-54-59(48,49)50)57-28(23(24)44)39-8-7-18(32)37-30(39)47/h4,7-8,13-17,20,22-24,27-28,41,43-44H,1,5-6,9-12H2,2-3H3,(H,45,46)(H,51,52)(H2,32,37,47)(H2,33,34,35)(H2,48,49,50)/t15?,16?,17-,20?,22?,23-,24-,27?,28-,31?/m1/s1
• InChIKey: ZVHGHFLWAUHGSF-WIGHBOPOSA-N
• XLogP: -2.36
• TPSA: 399.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.69
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid?

The IUPAC name of (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid (CID 146471571) is (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid.

What is the SMILES notation for (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid?

The canonical SMILES for (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid is C=CCCC(=O)N(C)C(COCC(C)O)(C(=O)O)C1C(COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O.

What is the InChIKey of (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid?

The InChIKey is ZVHGHFLWAUHGSF-WIGHBOPOSA-N. The full InChI is InChI=1S/C31H45N9O18P2/c1-4-5-6-19(42)38(3)31(29(45)46,12-53-9-15(2)41)20-16(56-27(22(20)43)40-14-36-21-25(33)34-13-35-26(21)40)10-55-60(51,52)58-24-17(11-54-59(48,49)50)57-28(23(24)44)39-8-7-18(32)37-30(39)47/h4,7-8,13-17,20,22-24,27-28,41,43-44H,1,5-6,9-12H2,2-3H3,(H,45,46)(H,51,52)(H2,32,37,47)(H2,33,34,35)(H2,48,49,50)/t15?,16?,17-,20?,22?,23-,24-,27?,28-,31?/m1/s1.

What are the key properties of (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid?

(2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid has a molecular weight of 893.69 g/mol, XLogP of -2.36, 20 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl]-3-(2-hydroxypropoxy)-2-[methyl(pent-4-enoyl)amino]propanoic acid is sourced from PubChem (CID 146471571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).