hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium

C25H31N10O10P2S+ — CID 153488566

About hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium

hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium (PubChem CID 153488566) has the molecular formula C25H31N10O10P2S+ and a molecular weight of 725.60 g/mol. Its IUPAC name is hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium
• PubChem CID: 153488566
• Molecular Formula: C25H31N10O10P2S+
• Molecular Weight: 725.60 g/mol
• Exact Mass: 725.14
• IUPAC Name: hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium
• SMILES: [C-]#[N+]CCOP(=S)(OCCn1c(CO)nc2cncnc21)OC[C@@H]1C[C@@H](O[P+](=O)O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O1
• InChI: InChI=1S/C25H30N10O10P2S/c1-14(2)22(37)32-25-31-21-19(23(38)33-25)29-13-35(21)24-17(45-46(39)40)8-15(44-24)11-43-47(48,41-6-4-26-3)42-7-5-34-18(10-36)30-16-9-27-12-28-20(16)34/h9,12-15,17,24,36H,4-8,10-11H2,1-2H3,(H2-,31,32,33,37,38,39,40)/p+1/t15-,17+,24+,47?/m0/s1
• InChIKey: IQHYYZVAWKQXLM-AITZYQBSSA-O
• XLogP: 1.56
• TPSA: 244.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.60
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium?

The IUPAC name of hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium (CID 153488566) is hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium.

What is the SMILES notation for hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium?

The canonical SMILES for hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium is [C-]#[N+]CCOP(=S)(OCCn1c(CO)nc2cncnc21)OC[C@@H]1C[C@@H](O[P+](=O)O)[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O1.

What is the InChIKey of hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium?

The InChIKey is IQHYYZVAWKQXLM-AITZYQBSSA-O. The full InChI is InChI=1S/C25H30N10O10P2S/c1-14(2)22(37)32-25-31-21-19(23(38)33-25)29-13-35(21)24-17(45-46(39)40)8-15(44-24)11-43-47(48,41-6-4-26-3)42-7-5-34-18(10-36)30-16-9-27-12-28-20(16)34/h9,12-15,17,24,36H,4-8,10-11H2,1-2H3,(H2-,31,32,33,37,38,39,40)/p+1/t15-,17+,24+,47?/m0/s1.

What are the key properties of hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium?

hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium has a molecular weight of 725.60 g/mol, XLogP of 1.56, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[(2R,3R,5S)-5-[[2-[8-(hydroxymethyl)purin-9-yl]ethoxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-oxophosphanium is sourced from PubChem (CID 153488566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).