(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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid

C29H41N9O18P2 — CID 146471625

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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid (PubChem CID 146471625) has the molecular formula C29H41N9O18P2 and a molecular weight of 865.64 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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid
• PubChem CID: 146471625
• Molecular Formula: C29H41N9O18P2
• Molecular Weight: 865.64 g/mol
• Exact Mass: 865.20
• 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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid
• SMILES: C=CCCC(=O)N(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)[C@H](COCCO)C(=O)O
• InChI: InChI=1S/C29H41N9O18P2/c1-2-3-4-18(40)38(14(28(43)44)9-51-8-7-39)20-15(54-26(21(20)41)37-13-34-19-24(31)32-12-33-25(19)37)10-53-58(49,50)56-23-16(11-52-57(46,47)48)55-27(22(23)42)36-6-5-17(30)35-29(36)45/h2,5-6,12-16,20-23,26-27,39,41-42H,1,3-4,7-11H2,(H,43,44)(H,49,50)(H2,30,35,45)(H2,31,32,33)(H2,46,47,48)/t14-,15?,16-,20?,21?,22-,23-,26?,27-/m1/s1
• InChIKey: IKMSLRWNXGUHBN-DRCFWBFJSA-N
• XLogP: -3.00
• TPSA: 399.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.64
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid (CID 146471625) 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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid is C=CCCC(=O)N(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)[C@H](COCCO)C(=O)O.

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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid?

The InChIKey is IKMSLRWNXGUHBN-DRCFWBFJSA-N. The full InChI is InChI=1S/C29H41N9O18P2/c1-2-3-4-18(40)38(14(28(43)44)9-51-8-7-39)20-15(54-26(21(20)41)37-13-34-19-24(31)32-12-33-25(19)37)10-53-58(49,50)56-23-16(11-52-57(46,47)48)55-27(22(23)42)36-6-5-17(30)35-29(36)45/h2,5-6,12-16,20-23,26-27,39,41-42H,1,3-4,7-11H2,(H,43,44)(H,49,50)(H2,30,35,45)(H2,31,32,33)(H2,46,47,48)/t14-,15?,16-,20?,21?,22-,23-,26?,27-/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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid has a molecular weight of 865.64 g/mol, XLogP of -3.00, 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]-pent-4-enoylamino]-3-(2-hydroxyethoxy)propanoic acid is sourced from PubChem (CID 146471625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).