[(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C26H30ClFN9O10P2S+ — CID 153488681

About [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 153488681) has the molecular formula C26H30ClFN9O10P2S+ and a molecular weight of 777.04 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 153488681
• Molecular Formula: C26H30ClFN9O10P2S+
• Molecular Weight: 777.04 g/mol
• Exact Mass: 776.10
• IUPAC Name: [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: [C-]#[N+]CCOP(=S)(OCCn1c(CO)nc2cc(Cl)cnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F
• InChI: InChI=1S/C26H29ClFN9O10P2S/c1-13(2)23(39)34-26-33-22-19(24(40)35-26)31-12-37(22)25-20(47-48(41)42)18(28)16(46-25)11-45-49(50,43-6-4-29-3)44-7-5-36-17(10-38)32-15-8-14(27)9-30-21(15)36/h8-9,12-13,16,18,20,25,38H,4-7,10-11H2,1-2H3,(H2-,33,34,35,39,40,41,42)/p+1/t16-,18-,20-,25-,49?/m1/s1
• InChIKey: LBVQXXBWVCAUPF-VHJZTADYSA-O
• XLogP: 2.77
• TPSA: 231.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.04
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 153488681) is [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is [C-]#[N+]CCOP(=S)(OCCn1c(CO)nc2cc(Cl)cnc21)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](O[P+](=O)O)[C@@H]1F.

What is the InChIKey of [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is LBVQXXBWVCAUPF-VHJZTADYSA-O. The full InChI is InChI=1S/C26H29ClFN9O10P2S/c1-13(2)23(39)34-26-33-22-19(24(40)35-26)31-12-37(22)25-20(47-48(41)42)18(28)16(46-25)11-45-49(50,43-6-4-29-3)44-7-5-36-17(10-38)32-15-8-14(27)9-30-21(15)36/h8-9,12-13,16,18,20,25,38H,4-7,10-11H2,1-2H3,(H2-,33,34,35,39,40,41,42)/p+1/t16-,18-,20-,25-,49?/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 777.04 g/mol, XLogP of 2.77, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-[[2-[6-chloro-2-(hydroxymethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 153488681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).