[(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate

C28H39N9O17P2 — CID 146471427

About [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate

[(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate (PubChem CID 146471427) has the molecular formula C28H39N9O17P2 and a molecular weight of 835.61 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate
• PubChem CID: 146471427
• Molecular Formula: C28H39N9O17P2
• Molecular Weight: 835.61 g/mol
• Exact Mass: 835.19
• IUPAC Name: [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate
• SMILES: C=CCCC(=O)N(C)C(CO)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C28H39N9O17P2/c1-3-4-5-17(39)35(2)13(8-38)27(42)53-21-14(51-26(19(21)40)37-12-33-18-23(30)31-11-32-24(18)37)10-50-56(47,48)54-22-15(9-49-55(44,45)46)52-25(20(22)41)36-7-6-16(29)34-28(36)43/h3,6-7,11-15,19-22,25-26,38,40-41H,1,4-5,8-10H2,2H3,(H,47,48)(H2,29,34,43)(H2,30,31,32)(H2,44,45,46)/t13?,14-,15+,19+,20+,21+,22+,25+,26+/m0/s1
• InChIKey: MBOMFRXBEWFIBP-AXMWKTJYSA-N
• XLogP: -2.93
• TPSA: 378.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.61
LogP ≤ 5	-2.93
H-Bond Donors ≤ 5	8
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 [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate?

The IUPAC name of [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate (CID 146471427) is [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate.

What is the SMILES notation for [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate?

The canonical SMILES for [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate is C=CCCC(=O)N(C)C(CO)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.

What is the InChIKey of [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate?

The InChIKey is MBOMFRXBEWFIBP-AXMWKTJYSA-N. The full InChI is InChI=1S/C28H39N9O17P2/c1-3-4-5-17(39)35(2)13(8-38)27(42)53-21-14(51-26(19(21)40)37-12-33-18-23(30)31-11-32-24(18)37)10-50-56(47,48)54-22-15(9-49-55(44,45)46)52-25(20(22)41)36-7-6-16(29)34-28(36)43/h3,6-7,11-15,19-22,25-26,38,40-41H,1,4-5,8-10H2,2H3,(H,47,48)(H2,29,34,43)(H2,30,31,32)(H2,44,45,46)/t13?,14-,15+,19+,20+,21+,22+,25+,26+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate?

[(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate has a molecular weight of 835.61 g/mol, XLogP of -2.93, 17 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-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-hydroxy-2-[methyl(pent-4-enoyl)amino]propanoate is sourced from PubChem (CID 146471427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).