[(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate

C28H40N4O17P2 — CID 163948122

About [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate

[(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate (PubChem CID 163948122) has the molecular formula C28H40N4O17P2 and a molecular weight of 766.59 g/mol. Its IUPAC name is [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate.

Molecular Properties

• Compound Name: [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate
• PubChem CID: 163948122
• Molecular Formula: C28H40N4O17P2
• Molecular Weight: 766.59 g/mol
• Exact Mass: 766.19
• IUPAC Name: [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate
• SMILES: C=CCCC(=O)N1CC[C@H]1C(=O)O[C@@H]1C(COP(=O)(O)O[C@@H]2[C@@H](COP(=O)(O)O)OC(n3ccc(N)nc3=O)[C@@H]2OC2CCCO2)OC2C[C@@]21O
• InChI: InChI=1S/C28H40N4O17P2/c1-2-3-5-20(33)31-9-7-15(31)26(34)48-24-17(45-18-12-28(18,24)36)14-44-51(40,41)49-22-16(13-43-50(37,38)39)46-25(23(22)47-21-6-4-11-42-21)32-10-8-19(29)30-27(32)35/h2,8,10,15-18,21-25,36H,1,3-7,9,11-14H2,(H,40,41)(H2,29,30,35)(H2,37,38,39)/t15-,16+,17?,18?,21?,22+,23+,24+,25?,28+/m0/s1
• InChIKey: RWYDXCWZRNENPA-KECNHCPCSA-N
• XLogP: -0.76
• TPSA: 287.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.59
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate?

The IUPAC name of [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate (CID 163948122) is [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate.

What is the SMILES notation for [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate?

The canonical SMILES for [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate is C=CCCC(=O)N1CC[C@H]1C(=O)O[C@@H]1C(COP(=O)(O)O[C@@H]2[C@@H](COP(=O)(O)O)OC(n3ccc(N)nc3=O)[C@@H]2OC2CCCO2)OC2C[C@@]21O.

What is the InChIKey of [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate?

The InChIKey is RWYDXCWZRNENPA-KECNHCPCSA-N. The full InChI is InChI=1S/C28H40N4O17P2/c1-2-3-5-20(33)31-9-7-15(31)26(34)48-24-17(45-18-12-28(18,24)36)14-44-51(40,41)49-22-16(13-43-50(37,38)39)46-25(23(22)47-21-6-4-11-42-21)32-10-8-19(29)30-27(32)35/h2,8,10,15-18,21-25,36H,1,3-7,9,11-14H2,(H,40,41)(H2,29,30,35)(H2,37,38,39)/t15-,16+,17?,18?,21?,22+,23+,24+,25?,28+/m0/s1.

What are the key properties of [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate?

[(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate has a molecular weight of 766.59 g/mol, XLogP of -0.76, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-3-[[[(2R,3R,4R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-(oxolan-2-yloxy)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] (2S)-1-pent-4-enoylazetidine-2-carboxylate is sourced from PubChem (CID 163948122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).