[(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate

C29H41N9O17P2S — CID 175718953

About [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate

[(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate (PubChem CID 175718953) has the molecular formula C29H41N9O17P2S and a molecular weight of 881.71 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate
• PubChem CID: 175718953
• Molecular Formula: C29H41N9O17P2S
• Molecular Weight: 881.71 g/mol
• Exact Mass: 881.18
• IUPAC Name: [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate
• SMILES: C=CCCC(=O)N[C@H](CCS(C)(=O)=O)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1C[C@@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
• InChI: InChI=1S/C29H41N9O17P2S/c1-3-4-5-20(39)35-15(7-9-58(2,48)49)28(41)54-24-18(53-27(23(24)40)38-14-34-22-25(31)32-13-33-26(22)38)12-51-57(46,47)55-16-10-21(37-8-6-19(30)36-29(37)42)52-17(16)11-50-56(43,44)45/h3,6,8,13-18,21,23-24,27,40H,1,4-5,7,9-12H2,2H3,(H,35,39)(H,46,47)(H2,30,36,42)(H2,31,32,33)(H2,43,44,45)/t15-,16+,17-,18+,21+,23-,24-,27-/m1/s1
• InChIKey: FOQDRTQKKCFACG-FRSHEDKRSA-N
• XLogP: -1.80
• TPSA: 381.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.71
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	7
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,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate?

The IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate (CID 175718953) is [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate.

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

The canonical SMILES for [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate is C=CCCC(=O)N[C@H](CCS(C)(=O)=O)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@H]1COP(=O)(O)O[C@H]1C[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,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate?

The InChIKey is FOQDRTQKKCFACG-FRSHEDKRSA-N. The full InChI is InChI=1S/C29H41N9O17P2S/c1-3-4-5-20(39)35-15(7-9-58(2,48)49)28(41)54-24-18(53-27(23(24)40)38-14-34-22-25(31)32-13-33-26(22)38)12-51-57(46,47)55-16-10-21(37-8-6-19(30)36-29(37)42)52-17(16)11-50-56(43,44)45/h3,6,8,13-18,21,23-24,27,40H,1,4-5,7,9-12H2,2H3,(H,35,39)(H,46,47)(H2,30,36,42)(H2,31,32,33)(H2,43,44,45)/t15-,16+,17-,18+,21+,23-,24-,27-/m1/s1.

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

[(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate has a molecular weight of 881.71 g/mol, XLogP of -1.80, 19 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[[[(2R,3S,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-4-methylsulfonyl-2-(pent-4-enoylamino)butanoate is sourced from PubChem (CID 175718953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).