[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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate

C37H46ClN9O17P2 — CID 146471466

About [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate

[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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate (PubChem CID 146471466) has the molecular formula C37H46ClN9O17P2 and a molecular weight of 986.22 g/mol. Its IUPAC name is [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate.

Molecular Properties

• Compound Name: [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate
• PubChem CID: 146471466
• Molecular Formula: C37H46ClN9O17P2
• Molecular Weight: 986.22 g/mol
• Exact Mass: 985.22
• IUPAC Name: [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate
• SMILES: C=CCCC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)OC1C(COP(=O)(O)O[C@H]2[C@@H](OC3CCCO3)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
• InChI: InChI=1S/C37H46ClN9O17P2/c1-2-3-8-25(48)44-21(14-19-6-4-7-20(38)13-19)36(50)63-29-22(60-34(28(29)49)47-18-43-27-32(40)41-17-42-33(27)47)16-59-66(55,56)64-30-23(15-58-65(52,53)54)61-35(31(30)62-26-9-5-12-57-26)46-11-10-24(39)45-37(46)51/h2,4,6-7,10-11,13,17-18,21-23,26,28-31,34-35,49H,1,3,5,8-9,12,14-16H2,(H,44,48)(H,55,56)(H2,39,45,51)(H2,40,41,42)(H2,52,53,54)/t21-,22?,23-,26?,28?,29?,30-,31-,34?,35-/m1/s1
• InChIKey: DIAOBAJGOMAUJK-NVKLKWRGSA-N
• XLogP: 0.80
• TPSA: 365.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	986.22
LogP ≤ 5	0.80
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 [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate?

The IUPAC name of [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate (CID 146471466) is [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate.

What is the SMILES notation for [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate?

The canonical SMILES for [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate is C=CCCC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)OC1C(COP(=O)(O)O[C@H]2[C@@H](OC3CCCO3)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O.

What is the InChIKey of [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate?

The InChIKey is DIAOBAJGOMAUJK-NVKLKWRGSA-N. The full InChI is InChI=1S/C37H46ClN9O17P2/c1-2-3-8-25(48)44-21(14-19-6-4-7-20(38)13-19)36(50)63-29-22(60-34(28(29)49)47-18-43-27-32(40)41-17-42-33(27)47)16-59-66(55,56)64-30-23(15-58-65(52,53)54)61-35(31(30)62-26-9-5-12-57-26)46-11-10-24(39)45-37(46)51/h2,4,6-7,10-11,13,17-18,21-23,26,28-31,34-35,49H,1,3,5,8-9,12,14-16H2,(H,44,48)(H,55,56)(H2,39,45,51)(H2,40,41,42)(H2,52,53,54)/t21-,22?,23-,26?,28?,29?,30-,31-,34?,35-/m1/s1.

What are the key properties of [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate?

[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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate has a molecular weight of 986.22 g/mol, XLogP of 0.80, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [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] (2R)-3-(3-chlorophenyl)-2-(pent-4-enoylamino)propanoate is sourced from PubChem (CID 146471466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).