[4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate

C49H63N9O20P2 — CID 147037483

About [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate

[4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate (PubChem CID 147037483) has the molecular formula C49H63N9O20P2 and a molecular weight of 1160.03 g/mol. Its IUPAC name is [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate
• PubChem CID: 147037483
• Molecular Formula: C49H63N9O20P2
• Molecular Weight: 1160.03 g/mol
• Exact Mass: 1159.37
• IUPAC Name: [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate
• SMILES: CCCCCCC(=O)Oc1ccc(COC(=O)N[C@@H](CCCc2ccccc2)C(=O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC3CCCO3)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)cc1
• InChI: InChI=1S/C49H63N9O20P2/c1-2-3-4-8-15-36(59)73-31-19-17-30(18-20-31)24-70-49(63)55-32(14-9-13-29-11-6-5-7-12-29)47(61)77-40-33(74-45(39(40)60)58-28-54-38-43(51)52-27-53-44(38)58)26-72-80(67,68)78-41-34(25-71-79(64,65)66)75-46(42(41)76-37-16-10-23-69-37)57-22-21-35(50)56-48(57)62/h5-7,11-12,17-22,27-28,32-34,37,39-42,45-46,60H,2-4,8-10,13-16,23-26H2,1H3,(H,55,63)(H,67,68)(H2,50,56,62)(H2,51,52,53)(H2,64,65,66)/t32-,33+,34+,37?,39+,40+,41+,42+,45+,46+/m0/s1
• InChIKey: AYUGPJALKITPOW-GRBIJORQSA-N
• XLogP: 3.64
• TPSA: 401.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.03
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate?

The IUPAC name of [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate (CID 147037483) is [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate.

What is the SMILES notation for [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate?

The canonical SMILES for [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate is CCCCCCC(=O)Oc1ccc(COC(=O)N[C@@H](CCCc2ccccc2)C(=O)O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](OC3CCCO3)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)cc1.

What is the InChIKey of [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate?

The InChIKey is AYUGPJALKITPOW-GRBIJORQSA-N. The full InChI is InChI=1S/C49H63N9O20P2/c1-2-3-4-8-15-36(59)73-31-19-17-30(18-20-31)24-70-49(63)55-32(14-9-13-29-11-6-5-7-12-29)47(61)77-40-33(74-45(39(40)60)58-28-54-38-43(51)52-27-53-44(38)58)26-72-80(67,68)78-41-34(25-71-79(64,65)66)75-46(42(41)76-37-16-10-23-69-37)57-22-21-35(50)56-48(57)62/h5-7,11-12,17-22,27-28,32-34,37,39-42,45-46,60H,2-4,8-10,13-16,23-26H2,1H3,(H,55,63)(H,67,68)(H2,50,56,62)(H2,51,52,53)(H2,64,65,66)/t32-,33+,34+,37?,39+,40+,41+,42+,45+,46+/m0/s1.

What are the key properties of [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate?

[4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate has a molecular weight of 1160.03 g/mol, XLogP of 3.64, 27 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-[(2R,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]oxy-1-oxo-5-phenylpentan-2-yl]carbamoyloxymethyl]phenyl] heptanoate is sourced from PubChem (CID 147037483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).