[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen

C12H21N5O4P+ — CID 175104237

IUPAC[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen
SMILESCOc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](O[P+](C)(O)O)C1.[H][H].[H][H]
InChIInChI=1S/C12H17N5O4P.2H2/c1-20-11-9-10(15-12(13)16-11)17(6-14-9)7-3-4-8(5-7)21-22(2,18)19;;/h3-4,6-8,18-19H,5H2,1-2H3,(H2,13,15,16);2*1H/q+1;;/t7-,8+;;/m0../s1
InChIKeyYOLHTKIKVDXERB-OXOJUWDDSA-N
MW330.31 g/mol
LogP1.17
Rot. Bonds4

About [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen

[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen (PubChem CID 175104237) has the molecular formula C12H21N5O4P+ and a molecular weight of 330.31 g/mol. Its IUPAC name is [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen.

Molecular Properties

Compound Name[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen
PubChem CID175104237
Molecular FormulaC12H21N5O4P+
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen
SMILESCOc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](O[P+](C)(O)O)C1.[H][H].[H][H]
InChIInChI=1S/C12H17N5O4P.2H2/c1-20-11-9-10(15-12(13)16-11)17(6-14-9)7-3-4-8(5-7)21-22(2,18)19;;/h3-4,6-8,18-19H,5H2,1-2H3,(H2,13,15,16);2*1H/q+1;;/t7-,8+;;/m0../s1
InChIKeyYOLHTKIKVDXERB-OXOJUWDDSA-N
XLogP1.17
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-9-(3-methylidenecyclobutyl)purin-2-amine
CID 15223646
[(2S,5R)-5-(2-amino-6-methoxypurin-9-yl)-2,5-dihydrofuran-2-yl]methanol
CID 10611561
9-[(2R,5R)-3,5-dimethyloxolan-2-yl]-6-methoxypurin-2-amine
CID 144592425
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153397037
propan-2-yl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(3,5-dimethoxyphenoxy)phosphoryl]amino]propanoate
CID 153397076
(2S,3R)-5-(2-amino-6-methoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154710689
methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
CID 175994539
2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 18968724
(2R,5R,6R)-2-(2-amino-6-methoxypurin-9-yl)-6-(hydroxymethyl)oxane-3,5-diol
CID 148902630
(1S,4R)-4-(2,6-diaminopurin-9-yl)cyclopent-2-en-1-ol
CID 57488425
2-[[[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]methoxy-(4-chlorophenoxy)phosphoryl]-propan-2-ylamino]propanoic acid
CID 174211705
[(1R,4S)-4-(2-amino-6-chloropurin-9-yl)cyclopent-2-en-1-yl]methyl methyl carbonate
CID 10914291

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen?
The IUPAC name of [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen (CID 175104237) is [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen.
What is the SMILES notation for [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen?
The canonical SMILES for [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen is COc1nc(N)nc2c1ncn2[C@H]1C=C[C@@H](O[P+](C)(O)O)C1.[H][H].[H][H].
What is the InChIKey of [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen?
The InChIKey is YOLHTKIKVDXERB-OXOJUWDDSA-N. The full InChI is InChI=1S/C12H17N5O4P.2H2/c1-20-11-9-10(15-12(13)16-11)17(6-14-9)7-3-4-8(5-7)21-22(2,18)19;;/h3-4,6-8,18-19H,5H2,1-2H3,(H2,13,15,16);2*1H/q+1;;/t7-,8+;;/m0../s1.
What are the key properties of [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen?
[(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen has a molecular weight of 330.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-4-(2-amino-6-methoxypurin-9-yl)cyclopent-2-en-1-yl]oxy-dihydroxy-methylphosphanium;molecular hydrogen is sourced from PubChem (CID 175104237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).