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

C38H48ClN9O17P2 — CID 146471862

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

[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate (PubChem CID 146471862) has the molecular formula C38H48ClN9O17P2 and a molecular weight of 1000.25 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate
• PubChem CID: 146471862
• Molecular Formula: C38H48ClN9O17P2
• Molecular Weight: 1000.25 g/mol
• Exact Mass: 999.23
• IUPAC Name: [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate
• SMILES: C=CCCC(=O)N(C)C(Cc1ccc(Cl)cc1)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](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C38H48ClN9O17P2/c1-3-4-6-26(49)46(2)22(15-20-8-10-21(39)11-9-20)37(51)64-30-23(61-35(29(30)50)48-19-44-28-33(41)42-18-43-34(28)48)17-60-67(56,57)65-31-24(16-59-66(53,54)55)62-36(32(31)63-27-7-5-14-58-27)47-13-12-25(40)45-38(47)52/h3,8-13,18-19,22-24,27,29-32,35-36,50H,1,4-7,14-17H2,2H3,(H,56,57)(H2,40,45,52)(H2,41,42,43)(H2,53,54,55)/t22?,23-,24+,27?,29+,30+,31+,32+,35+,36+/m0/s1
• InChIKey: AMCGUXFGLQYHOK-ZYDRESLWSA-N
• XLogP: 1.14
• TPSA: 356.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.25
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	6
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,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate?

The IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate (CID 146471862) is [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate.

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

The canonical SMILES for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate is C=CCCC(=O)N(C)C(Cc1ccc(Cl)cc1)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](OC2CCCO2)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.

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

The InChIKey is AMCGUXFGLQYHOK-ZYDRESLWSA-N. The full InChI is InChI=1S/C38H48ClN9O17P2/c1-3-4-6-26(49)46(2)22(15-20-8-10-21(39)11-9-20)37(51)64-30-23(61-35(29(30)50)48-19-44-28-33(41)42-18-43-34(28)48)17-60-67(56,57)65-31-24(16-59-66(53,54)55)62-36(32(31)63-27-7-5-14-58-27)47-13-12-25(40)45-38(47)52/h3,8-13,18-19,22-24,27,29-32,35-36,50H,1,4-7,14-17H2,2H3,(H,56,57)(H2,40,45,52)(H2,41,42,43)(H2,53,54,55)/t22?,23-,24+,27?,29+,30+,31+,32+,35+,36+/m0/s1.

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

[(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate has a molecular weight of 1000.25 g/mol, XLogP of 1.14, 20 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(4-chlorophenyl)-2-[methyl(pent-4-enoyl)amino]propanoate is sourced from PubChem (CID 146471862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).