[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

C17H22FN6O8P2+ — CID 137123178

IUPAC[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COPOCCC#N)[C@@H](F)[C@H]2O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C17H21FN6O8P2/c1-8(2)14(25)22-17-21-13-11(15(26)23-17)20-7-24(13)16-12(32-34(27)28)10(18)9(31-16)6-30-33-29-5-3-4-19/h7-10,12,16,33H,3,5-6H2,1-2H3,(H2-,21,22,23,25,26,27,28)/p+1/t9-,10-,12-,16-/m1/s1
InChIKeyBGPKEIKFEKKOOV-NKTGWMFESA-O
MW519.34 g/mol
LogP1.44
Rot. Bonds11

About [(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 137123178) has the molecular formula C17H22FN6O8P2+ and a molecular weight of 519.34 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-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-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID137123178
Molecular FormulaC17H22FN6O8P2+
Molecular Weight519.34 g/mol
Exact Mass519.10
IUPAC Name[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COPOCCC#N)[C@@H](F)[C@H]2O[P+](=O)O)c(=O)[nH]1
InChIInChI=1S/C17H21FN6O8P2/c1-8(2)14(25)22-17-21-13-11(15(26)23-17)20-7-24(13)16-12(32-34(27)28)10(18)9(31-16)6-30-33-29-5-3-4-19/h7-10,12,16,33H,3,5-6H2,1-2H3,(H2-,21,22,23,25,26,27,28)/p+1/t9-,10-,12-,16-/m1/s1
InChIKeyBGPKEIKFEKKOOV-NKTGWMFESA-O
XLogP1.44
TPSA190.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
bis[[(4S,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy]-oxophosphanium
CID 174232702
[(2R,3S,4R,5R)-4-amino-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146945686
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 172882969
N-[9-[(2R,3R,4R,5R)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-4-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 157285423
[(2R,3S,4R,5R)-5-[[2-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]ethoxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146503065
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968
2-cyanoethoxy-[(3R,4S)-2-[[3-cyanopropoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]phosphinic acid
CID 155054842
[(2R,3S,5R)-4,4-difluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 146503130
CID 153488546
CID 153488546
[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-cyanoethoxy)phosphanyl]oxymethyl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 155034217
N-[9-[(2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 165094102

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-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-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 137123178) is [(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-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-cyanoethoxyphosphanyloxymethyl)-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-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COPOCCC#N)[C@@H](F)[C@H]2O[P+](=O)O)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is BGPKEIKFEKKOOV-NKTGWMFESA-O. The full InChI is InChI=1S/C17H21FN6O8P2/c1-8(2)14(25)22-17-21-13-11(15(26)23-17)20-7-24(13)16-12(32-34(27)28)10(18)9(31-16)6-30-33-29-5-3-4-19/h7-10,12,16,33H,3,5-6H2,1-2H3,(H2-,21,22,23,25,26,27,28)/p+1/t9-,10-,12-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 519.34 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-cyanoethoxyphosphanyloxymethyl)-4-fluoro-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 137123178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).