CID 88580409

C25H23BClN5O6P — CID 88580409

IUPAC—
SMILESC[C@H](PN[B]O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H23BClN5O6P/c1-14(39-31-26-35)18-19(37-24(33)15-8-4-2-5-9-15)20(38-25(34)16-10-6-3-7-11-16)23(36-18)32-13-30-17-21(27)28-12-29-22(17)32/h2-14,18-20,23,31,35,39H,1H3/t14-,18+,19+,20+,23+/m0/s1
InChIKeyBUZPYSJFCDQXTG-VUOJXHKESA-N
MW566.73 g/mol
LogP2.93
Rot. Bonds9

About CID 88580409

CID 88580409 (PubChem CID 88580409) has the molecular formula C25H23BClN5O6P and a molecular weight of 566.73 g/mol.

Molecular Properties

Compound NameCID 88580409
PubChem CID88580409
Molecular FormulaC25H23BClN5O6P
Molecular Weight566.73 g/mol
Exact Mass566.12
IUPAC Name—
SMILESC[C@H](PN[B]O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C25H23BClN5O6P/c1-14(39-31-26-35)18-19(37-24(33)15-8-4-2-5-9-15)20(38-25(34)16-10-6-3-7-11-16)23(36-18)32-13-30-17-21(27)28-12-29-22(17)32/h2-14,18-20,23,31,35,39H,1H3/t14-,18+,19+,20+,23+/m0/s1
InChIKeyBUZPYSJFCDQXTG-VUOJXHKESA-N
XLogP2.93
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.73
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate
CID 87156595
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(6-chloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 11050270
[(2R,3S,4S,5R)-4-acetyloxy-5-(6-chloropurin-9-yl)-3-fluorooxolan-2-yl] benzoate
CID 175075584
[(2R,3R,4R,5S)-4-azido-2-(6-chloropurin-9-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] benzoate
CID 11038066
[(2S,3S,4R,5R)-4-benzoyloxy-2-[bis(methylsulfanyl)methyl]-5-[6-(dibenzoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 23253575
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 142723620
[3,4-dibenzoyloxy-5-(2,6-dichloropurin-9-yl)oxolan-2-yl]methyl benzoate
CID 73063998
[(4S)-7,8-diacetyloxy-6-(6-chloropurin-9-yl)-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 155408773
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 51063309
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methyl benzoate
CID 15115667
[(2R,3R,4R,5R)-4-benzoyloxy-5-[6-(dibenzoylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 11479468

Frequently Asked Questions

What is the IUPAC name of CID 88580409?
The IUPAC name of CID 88580409 (CID 88580409) is not available.
What is the SMILES notation for CID 88580409?
The canonical SMILES for CID 88580409 is C[C@H](PN[B]O)[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of CID 88580409?
The InChIKey is BUZPYSJFCDQXTG-VUOJXHKESA-N. The full InChI is InChI=1S/C25H23BClN5O6P/c1-14(39-31-26-35)18-19(37-24(33)15-8-4-2-5-9-15)20(38-25(34)16-10-6-3-7-11-16)23(36-18)32-13-30-17-21(27)28-12-29-22(17)32/h2-14,18-20,23,31,35,39H,1H3/t14-,18+,19+,20+,23+/m0/s1.
What are the key properties of CID 88580409?
CID 88580409 has a molecular weight of 566.73 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88580409 is sourced from PubChem (CID 88580409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).