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

C33H40IN9O15P2 — CID 174234488

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

[(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate (PubChem CID 174234488) has the molecular formula C33H40IN9O15P2 and a molecular weight of 991.58 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate
• PubChem CID: 174234488
• Molecular Formula: C33H40IN9O15P2
• Molecular Weight: 991.58 g/mol
• Exact Mass: 991.12
• IUPAC Name: [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate
• SMILES: C=CCCC(=O)NC(Cc1ccccc1I)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/C33H40IN9O15P2/c1-2-3-8-24(44)40-19(11-17-6-4-5-7-18(17)34)32(46)57-28-22(56-31(27(28)45)43-16-39-26-29(36)37-15-38-30(26)43)14-54-60(51,52)58-20-12-25(42-10-9-23(35)41-33(42)47)55-21(20)13-53-59(48,49)50/h2,4-7,9-10,15-16,19-22,25,27-28,31,45H,1,3,8,11-14H2,(H,40,44)(H,51,52)(H2,35,41,47)(H2,36,37,38)(H2,48,49,50)/t19?,20-,21+,22-,25+,27+,28+,31+/m0/s1
• InChIKey: FZCCVIKMNOTFMY-NILRXFIBSA-N
• XLogP: 0.62
• TPSA: 347.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.58
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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 [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate?

The IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate (CID 174234488) is [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate.

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

The canonical SMILES for [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate is C=CCCC(=O)NC(Cc1ccccc1I)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,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate?

The InChIKey is FZCCVIKMNOTFMY-NILRXFIBSA-N. The full InChI is InChI=1S/C33H40IN9O15P2/c1-2-3-8-24(44)40-19(11-17-6-4-5-7-18(17)34)32(46)57-28-22(56-31(27(28)45)43-16-39-26-29(36)37-15-38-30(26)43)14-54-60(51,52)58-20-12-25(42-10-9-23(35)41-33(42)47)55-21(20)13-53-59(48,49)50/h2,4-7,9-10,15-16,19-22,25,27-28,31,45H,1,3,8,11-14H2,(H,40,44)(H,51,52)(H2,35,41,47)(H2,36,37,38)(H2,48,49,50)/t19?,20-,21+,22-,25+,27+,28+,31+/m0/s1.

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

[(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate has a molecular weight of 991.58 g/mol, XLogP of 0.62, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] 3-(2-iodophenyl)-2-(pent-4-enoylamino)propanoate is sourced from PubChem (CID 174234488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).