2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione

C26H30N5O8P — CID 173363385

IUPAC2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione
SMILESCCOP(=O)(C=C[C@H](COn1cnc2c(N3C(=O)c4ccccc4C3=O)ncnc21)O[C@H]1CCCCO1)OCC
InChIInChI=1S/C26H30N5O8P/c1-3-37-40(34,38-4-2)14-12-18(39-21-11-7-8-13-35-21)15-36-30-17-29-22-23(30)27-16-28-24(22)31-25(32)19-9-5-6-10-20(19)26(31)33/h5-6,9-10,12,14,16-18,21H,3-4,7-8,11,13,15H2,1-2H3/t18-,21+/m1/s1
InChIKeyPJHDHZLXJNZPBA-NQIIRXRSSA-N
MW571.53 g/mol
LogP3.75
Rot. Bonds12

About 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione

2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione (PubChem CID 173363385) has the molecular formula C26H30N5O8P and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione
PubChem CID173363385
Molecular FormulaC26H30N5O8P
Molecular Weight571.53 g/mol
Exact Mass571.18
IUPAC Name2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione
SMILESCCOP(=O)(C=C[C@H](COn1cnc2c(N3C(=O)c4ccccc4C3=O)ncnc21)O[C@H]1CCCCO1)OCC
InChIInChI=1S/C26H30N5O8P/c1-3-37-40(34,38-4-2)14-12-18(39-21-11-7-8-13-35-21)15-36-30-17-29-22-23(30)27-16-28-24(22)31-25(32)19-9-5-6-10-20(19)26(31)33/h5-6,9-10,12,14,16-18,21H,3-4,7-8,11,13,15H2,1-2H3/t18-,21+/m1/s1
InChIKeyPJHDHZLXJNZPBA-NQIIRXRSSA-N
XLogP3.75
TPSA144.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5-diethoxyphosphoryl-3-[(2R)-oxan-2-yl]oxypent-4-en-1-ol
CID 57123130
1-[4-diethoxyphosphoryl-2-(oxan-2-yloxymethyl)but-3-enoxy]-5-methylpyrimidine-2,4-dione
CID 54387676
(2R)-2-[(2S)-4-diethoxyphosphoryl-2-(iodomethyl)but-3-enoxy]oxane
CID 57074889
2-[(2S)-1-[2-[(2S)-2-(oxan-2-yloxy)propoxy]phenoxy]propan-2-yl]oxyoxane
CID 10475739
[(1S,2R,4S)-4-(6-methylpurin-9-yl)-2-(oxan-2-yloxymethyl)cyclopentyl]methyl benzoate
CID 58681831
2-(1-diethoxyphosphorylbut-3-enoxy)oxane
CID 11335314
2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methyl]isoindole-1,3-dione
CID 147690121
4-(oxan-2-yloxy)quinazoline
CID 141360796
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
9-[1-bromo-2-methoxy-3-(oxan-2-yloxy)propan-2-yl]purin-6-amine
CID 14935378
9-[1-(oxan-2-yloxy)-3-(phosphorosooxymethoxy)propyl]purin-6-amine
CID 88685510
[2-(2-aminophenyl)-2-(oxan-2-yloxy)ethyl] methanesulfonate
CID 18003684

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione (CID 173363385) is 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione is CCOP(=O)(C=C[C@H](COn1cnc2c(N3C(=O)c4ccccc4C3=O)ncnc21)O[C@H]1CCCCO1)OCC.
What is the InChIKey of 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione?
The InChIKey is PJHDHZLXJNZPBA-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H30N5O8P/c1-3-37-40(34,38-4-2)14-12-18(39-21-11-7-8-13-35-21)15-36-30-17-29-22-23(30)27-16-28-24(22)31-25(32)19-9-5-6-10-20(19)26(31)33/h5-6,9-10,12,14,16-18,21H,3-4,7-8,11,13,15H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione?
2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione has a molecular weight of 571.53 g/mol, XLogP of 3.75, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(2R)-4-diethoxyphosphoryl-2-[(2S)-oxan-2-yl]oxybut-3-enoxy]purin-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 173363385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).