CID 90088724

C16H25BN6O6P+ — CID 90088724

IUPAC—
SMILES[B][P+](O)(OC)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)O1
InChIInChI=1S/C16H25BN6O6P/c1-16(2,3)22-15(25)21-12-11-13(19-7-18-12)23(8-20-11)14-10(24)5-9(29-14)6-28-30(17,26)27-4/h7-10,14,24,26H,5-6H2,1-4H3,(H2,18,19,21,22,25)/q+1/t9-,10-,14+,30?/m0/s1
InChIKeyMULARYTXLDZREL-RKCXBXGCSA-N
MW439.20 g/mol
LogP0.90
Rot. Bonds6

About CID 90088724

CID 90088724 (PubChem CID 90088724) has the molecular formula C16H25BN6O6P+ and a molecular weight of 439.20 g/mol.

Molecular Properties

Compound NameCID 90088724
PubChem CID90088724
Molecular FormulaC16H25BN6O6P+
Molecular Weight439.20 g/mol
Exact Mass439.17
IUPAC Name—
SMILES[B][P+](O)(OC)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)O1
InChIInChI=1S/C16H25BN6O6P/c1-16(2,3)22-15(25)21-12-11-13(19-7-18-12)23(8-20-11)14-10(24)5-9(29-14)6-28-30(17,26)27-4/h7-10,14,24,26H,5-6H2,1-4H3,(H2,18,19,21,22,25)/q+1/t9-,10-,14+,30?/m0/s1
InChIKeyMULARYTXLDZREL-RKCXBXGCSA-N
XLogP0.90
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.20
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
(2S,3S,4R,5R)-5-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11795673
CID 90088690
CID 90088690
[4-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 78302111
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
CID 123709591
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
(3aR,4R,6S,6aS)-4-[6-(tert-butylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10527397
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 14192244
(2R,5S)-5-(hydroxymethyl)-2-[6-[[(1R)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolan-3-ol
CID 163914007
(2R,3R,5S)-5-(hydroxymethyl)-2-[6-[(4-methoxyphenyl)methylsulfanylmethylamino]purin-9-yl]oxolan-3-ol
CID 69265080
1-[3-[[9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 21074565

Frequently Asked Questions

What is the IUPAC name of CID 90088724?
The IUPAC name of CID 90088724 (CID 90088724) is not available.
What is the SMILES notation for CID 90088724?
The canonical SMILES for CID 90088724 is [B][P+](O)(OC)OC[C@@H]1C[C@H](O)[C@H](n2cnc3c(NC(=O)NC(C)(C)C)ncnc32)O1.
What is the InChIKey of CID 90088724?
The InChIKey is MULARYTXLDZREL-RKCXBXGCSA-N. The full InChI is InChI=1S/C16H25BN6O6P/c1-16(2,3)22-15(25)21-12-11-13(19-7-18-12)23(8-20-11)14-10(24)5-9(29-14)6-28-30(17,26)27-4/h7-10,14,24,26H,5-6H2,1-4H3,(H2,18,19,21,22,25)/q+1/t9-,10-,14+,30?/m0/s1.
What are the key properties of CID 90088724?
CID 90088724 has a molecular weight of 439.20 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90088724 is sourced from PubChem (CID 90088724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).