3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile

C29H32F2N10O11P2 — CID 146383052

IUPAC3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile
SMILESC=CCOP(=O)(OCCC#N)[C@@H]1C(COP(=O)(OCCC#N)[C@@H]2C(CO)OC(n3cnc4c(=O)[nH]cnc43)[C@@H]2F)OC(n2cnc3c(=O)[nH]cnc32)[C@@H]1F
InChIInChI=1S/C29H32F2N10O11P2/c1-2-7-47-53(45,48-8-3-5-32)23-17(52-29(19(23)31)41-15-39-21-25(41)35-13-37-27(21)44)11-50-54(46,49-9-4-6-33)22-16(10-42)51-28(18(22)30)40-14-38-20-24(40)34-12-36-26(20)43/h2,12-19,22-23,28-29,42H,1,3-4,7-11H2,(H,34,36,43)(H,35,37,44)/t16?,17?,18-,19-,22-,23-,28?,29?,53?,54?/m1/s1
InChIKeyLFOQSQAKCHJUMC-JAEFBAQFSA-N
MW796.58 g/mol
LogP1.92
Rot. Bonds17

About 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile

3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile (PubChem CID 146383052) has the molecular formula C29H32F2N10O11P2 and a molecular weight of 796.58 g/mol. Its IUPAC name is 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile
PubChem CID146383052
Molecular FormulaC29H32F2N10O11P2
Molecular Weight796.58 g/mol
Exact Mass796.17
IUPAC Name3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile
SMILESC=CCOP(=O)(OCCC#N)[C@@H]1C(COP(=O)(OCCC#N)[C@@H]2C(CO)OC(n3cnc4c(=O)[nH]cnc43)[C@@H]2F)OC(n2cnc3c(=O)[nH]cnc32)[C@@H]1F
InChIInChI=1S/C29H32F2N10O11P2/c1-2-7-47-53(45,48-8-3-5-32)23-17(52-29(19(23)31)41-15-39-21-25(41)35-13-37-27(21)44)11-50-54(46,49-9-4-6-33)22-16(10-42)51-28(18(22)30)40-14-38-20-24(40)34-12-36-26(20)43/h2,12-19,22-23,28-29,42H,1,3-4,7-11H2,(H,34,36,43)(H,35,37,44)/t16?,17?,18-,19-,22-,23-,28?,29?,53?,54?/m1/s1
InChIKeyLFOQSQAKCHJUMC-JAEFBAQFSA-N
XLogP1.92
TPSA284.47 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.58
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile with MolForge

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Related Compounds

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
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167763
9-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137278946
N-[9-[(3S,4R)-4-[2-cyanoethoxy(prop-2-enoxy)phosphinothioyl]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 135188866
N-[9-[(3R,4R)-5-[[2-cyanoethoxy-[(3R,4R)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-[2-cyanoethoxy(hydroxy)phosphinothioyl]oxy-3-fluorooxolan-2-yl]purin-6-yl]benzamide
CID 137167768
9-[(2R,3S,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137123205
9-[(2R,3R,4S)-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]-1H-purin-6-one
CID 138506458
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
cobalt(3+);bis([3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate);tetrahydrate
CID 135534751

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile?
The IUPAC name of 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile (CID 146383052) is 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile.
What is the SMILES notation for 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile?
The canonical SMILES for 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile is C=CCOP(=O)(OCCC#N)[C@@H]1C(COP(=O)(OCCC#N)[C@@H]2C(CO)OC(n3cnc4c(=O)[nH]cnc43)[C@@H]2F)OC(n2cnc3c(=O)[nH]cnc32)[C@@H]1F.
What is the InChIKey of 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile?
The InChIKey is LFOQSQAKCHJUMC-JAEFBAQFSA-N. The full InChI is InChI=1S/C29H32F2N10O11P2/c1-2-7-47-53(45,48-8-3-5-32)23-17(52-29(19(23)31)41-15-39-21-25(41)35-13-37-27(21)44)11-50-54(46,49-9-4-6-33)22-16(10-42)51-28(18(22)30)40-14-38-20-24(40)34-12-36-26(20)43/h2,12-19,22-23,28-29,42H,1,3-4,7-11H2,(H,34,36,43)(H,35,37,44)/t16?,17?,18-,19-,22-,23-,28?,29?,53?,54?/m1/s1.
What are the key properties of 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile?
3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile has a molecular weight of 796.58 g/mol, XLogP of 1.92, 17 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-2-[[2-cyanoethoxy-[(3R,4S)-4-fluoro-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphoryl]oxymethyl]-4-fluoro-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]-prop-2-enoxyphosphoryl]oxypropanenitrile is sourced from PubChem (CID 146383052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).