[3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium

C18H22N8O4P+ — CID 91551326

IUPAC[3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
SMILES[3H][P+](=O)CC1OC(n2cnc3c(NCCNC(=O)C=Cc4cnc[nH]4)ncnc32)CC1O
InChIInChI=1S/C18H21N8O4P/c27-12-5-15(30-13(12)7-31-29)26-10-25-16-17(23-9-24-18(16)26)21-4-3-20-14(28)2-1-11-6-19-8-22-11/h1-2,6,8-10,12-13,15,27H,3-5,7H2,(H,19,22)(H,20,28)(H,21,23,24)/p+1/i/hT
InChIKeySJRYGTNCVNQDBE-MNYXATJNSA-O
MW447.41 g/mol
LogP0.46
Rot. Bonds9

About [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium

[3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium (PubChem CID 91551326) has the molecular formula C18H22N8O4P+ and a molecular weight of 447.41 g/mol. Its IUPAC name is [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium.

Molecular Properties

Compound Name[3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
PubChem CID91551326
Molecular FormulaC18H22N8O4P+
Molecular Weight447.41 g/mol
Exact Mass447.16
IUPAC Name[3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium
SMILES[3H][P+](=O)CC1OC(n2cnc3c(NCCNC(=O)C=Cc4cnc[nH]4)ncnc32)CC1O
InChIInChI=1S/C18H21N8O4P/c27-12-5-15(30-13(12)7-31-29)26-10-25-16-17(23-9-24-18(16)26)21-4-3-20-14(28)2-1-11-6-19-8-22-11/h1-2,6,8-10,12-13,15,27H,3-5,7H2,(H,19,22)(H,20,28)(H,21,23,24)/p+1/i/hT
InChIKeySJRYGTNCVNQDBE-MNYXATJNSA-O
XLogP0.46
TPSA159.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
The IUPAC name of [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium (CID 91551326) is [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium.
What is the SMILES notation for [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
The canonical SMILES for [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium is [3H][P+](=O)CC1OC(n2cnc3c(NCCNC(=O)C=Cc4cnc[nH]4)ncnc32)CC1O.
What is the InChIKey of [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
The InChIKey is SJRYGTNCVNQDBE-MNYXATJNSA-O. The full InChI is InChI=1S/C18H21N8O4P/c27-12-5-15(30-13(12)7-31-29)26-10-25-16-17(23-9-24-18(16)26)21-4-3-20-14(28)2-1-11-6-19-8-22-11/h1-2,6,8-10,12-13,15,27H,3-5,7H2,(H,19,22)(H,20,28)(H,21,23,24)/p+1/i/hT.
What are the key properties of [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium?
[3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium has a molecular weight of 447.41 g/mol, XLogP of 0.46, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[6-[2-[3-(1H-imidazol-5-yl)prop-2-enoylamino]ethylamino]purin-9-yl]oxolan-2-yl]methyl-oxo-tritiophosphanium is sourced from PubChem (CID 91551326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).