[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium

C17H17N5O6P+ — CID 18634573

IUPAC[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O[P+](=O)O)C(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C17H16N5O6P/c18-15-12-16(20-7-19-15)22(8-21-12)17-10(23)6-11(27-17)14(28-29(25)26)13(24)9-4-2-1-3-5-9/h1-5,7-8,10-11,14,17,23H,6H2,(H2-,18,19,20,25,26)/p+1/t10-,11+,14?,17-/m1/s1
InChIKeySYUUSKHETNSOSN-YOBFUAPNSA-O
MW418.33 g/mol
LogP0.97
Rot. Bonds6

About [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium

[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium (PubChem CID 18634573) has the molecular formula C17H17N5O6P+ and a molecular weight of 418.33 g/mol. Its IUPAC name is [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium
PubChem CID18634573
Molecular FormulaC17H17N5O6P+
Molecular Weight418.33 g/mol
Exact Mass418.09
IUPAC Name[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O[P+](=O)O)C(=O)c2ccccc2)C[C@H]1O
InChIInChI=1S/C17H16N5O6P/c18-15-12-16(20-7-19-15)22(8-21-12)17-10(23)6-11(27-17)14(28-29(25)26)13(24)9-4-2-1-3-5-9/h1-5,7-8,10-11,14,17,23H,6H2,(H2-,18,19,20,25,26)/p+1/t10-,11+,14?,17-/m1/s1
InChIKeySYUUSKHETNSOSN-YOBFUAPNSA-O
XLogP0.97
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-2-oxo-2-phenylethyl] benzoate
CID 22845156
[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
2-[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-benzoyl-3,4-dihydroxyoxolan-2-yl]-2-hydroxy-1-phenylethanone
CID 70210216
2-[(3-aminophenyl)-diphenylmethoxy]-2-[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]-1-phenylethanone
CID 68918831
2-(6-aminopurin-9-yl)-5-(phosphorosomethoxymethyl)oxolan-3-ol
CID 175453370
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 118953083
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
2-[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]-2-[bis(4-methoxyphenyl)-phenylmethoxy]-1-phenylethanone
CID 21356197
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
bis[[5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]oxy]-hydroxy-methoxyphosphanium
CID 171428862
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium?
The IUPAC name of [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium (CID 18634573) is [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium is Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(O[P+](=O)O)C(=O)c2ccccc2)C[C@H]1O.
What is the InChIKey of [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium?
The InChIKey is SYUUSKHETNSOSN-YOBFUAPNSA-O. The full InChI is InChI=1S/C17H16N5O6P/c18-15-12-16(20-7-19-15)22(8-21-12)17-10(23)6-11(27-17)14(28-29(25)26)13(24)9-4-2-1-3-5-9/h1-5,7-8,10-11,14,17,23H,6H2,(H2-,18,19,20,25,26)/p+1/t10-,11+,14?,17-/m1/s1.
What are the key properties of [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium?
[1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium has a molecular weight of 418.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]-2-oxo-2-phenylethoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 18634573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).