[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate

C19H25N5O15P2-2 — CID 157049266

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 157049266) has the molecular formula C19H25N5O15P2-2 and a molecular weight of 625.38 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 157049266
• Molecular Formula: C19H25N5O15P2-2
• Molecular Weight: 625.38 g/mol
• Exact Mass: 625.08
• IUPAC Name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: C/C=C/C(=O)O[C@H]1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C19H27N5O15P2/c1-2-3-10(25)38-15-13(27)9(37-19(15)29)5-35-41(32,33)39-40(30,31)34-4-8-12(26)14(28)18(36-8)24-7-23-11-16(20)21-6-22-17(11)24/h2-3,6-9,12-15,18-19,26-29H,4-5H2,1H3,(H,30,31)(H,32,33)(H2,20,21,22)/p-2/b3-2+/t8-,9-,12-,13-,14-,15-,18-,19?/m1/s1
• InChIKey: HWEPUSWATFRHSJ-UDCOKLPCSA-L
• XLogP: -3.42
• TPSA: 303.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.38
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate (CID 157049266) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate is C/C=C/C(=O)O[C@H]1C(O)O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is HWEPUSWATFRHSJ-UDCOKLPCSA-L. The full InChI is InChI=1S/C19H27N5O15P2/c1-2-3-10(25)38-15-13(27)9(37-19(15)29)5-35-41(32,33)39-40(30,31)34-4-8-12(26)14(28)18(36-8)24-7-23-11-16(20)21-6-22-17(11)24/h2-3,6-9,12-15,18-19,26-29H,4-5H2,1H3,(H,30,31)(H,32,33)(H2,20,21,22)/p-2/b3-2+/t8-,9-,12-,13-,14-,15-,18-,19?/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate?

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 625.38 g/mol, XLogP of -3.42, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 157049266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).