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

C32H39N9O16P2 — CID 153487210

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

[(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate (PubChem CID 153487210) has the molecular formula C32H39N9O16P2 and a molecular weight of 867.66 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate
• PubChem CID: 153487210
• Molecular Formula: C32H39N9O16P2
• Molecular Weight: 867.66 g/mol
• Exact Mass: 867.20
• IUPAC Name: [(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate
• SMILES: C=CCCC(=O)N[C@@H](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](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)c1ccccc1
• InChI: InChI=1S/C32H39N9O16P2/c1-2-3-9-20(42)39-21(16-7-5-4-6-8-16)31(45)56-25-17(54-30(23(25)43)41-15-37-22-27(34)35-14-36-28(22)41)13-53-59(50,51)57-26-18(12-52-58(47,48)49)55-29(24(26)44)40-11-10-19(33)38-32(40)46/h2,4-8,10-11,14-15,17-18,21,23-26,29-30,43-44H,1,3,9,12-13H2,(H,39,42)(H,50,51)(H2,33,38,46)(H2,34,35,36)(H2,47,48,49)/t17-,18+,21+,23+,24+,25+,26+,29+,30+/m0/s1
• InChIKey: LWTOJGDKQWNPHQ-DDNYIIBNSA-N
• XLogP: -0.89
• TPSA: 367.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.66
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate?

The IUPAC name of [(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate (CID 153487210) is [(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate.

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

The canonical SMILES for [(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate is C=CCCC(=O)N[C@@H](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](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O)c1ccccc1.

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

The InChIKey is LWTOJGDKQWNPHQ-DDNYIIBNSA-N. The full InChI is InChI=1S/C32H39N9O16P2/c1-2-3-9-20(42)39-21(16-7-5-4-6-8-16)31(45)56-25-17(54-30(23(25)43)41-15-37-22-27(34)35-14-36-28(22)41)13-53-59(50,51)57-26-18(12-52-58(47,48)49)55-29(24(26)44)40-11-10-19(33)38-32(40)46/h2,4-8,10-11,14-15,17-18,21,23-26,29-30,43-44H,1,3,9,12-13H2,(H,39,42)(H,50,51)(H2,33,38,46)(H2,34,35,36)(H2,47,48,49)/t17-,18+,21+,23+,24+,25+,26+,29+,30+/m0/s1.

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

[(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate has a molecular weight of 867.66 g/mol, XLogP of -0.89, 17 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2R)-2-(pent-4-enoylamino)-2-phenylacetate is sourced from PubChem (CID 153487210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).