CID 163516447

C24H25B2F2N9O8P2 — CID 163516447

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3nc4c5c(ccnc53)NCCC4)[C@@H](F)C2O1
InChIInChI=1S/C24H25B2F2N9O8P2/c25-46(38)41-7-13-19(16(28)24(43-13)37-21-14-10(3-5-31-21)30-4-1-2-11(14)35-37)45-47(26,39)40-6-12-18(44-46)15(27)23(42-12)36-9-34-17-20(29)32-8-33-22(17)36/h3,5,8-9,12-13,15-16,18-19,23-24,30H,1-2,4,6-7H2,(H2,29,32,33)/t12-,13-,15?,16+,18+,19?,23-,24-,46?,47?/m1/s1
InChIKeyHBHATYKMDJALMH-AKDHSHCGSA-N
MW689.09 g/mol
LogP2.05
Rot. Bonds2

About CID 163516447

CID 163516447 (PubChem CID 163516447) has the molecular formula C24H25B2F2N9O8P2 and a molecular weight of 689.09 g/mol.

Molecular Properties

Compound NameCID 163516447
PubChem CID163516447
Molecular FormulaC24H25B2F2N9O8P2
Molecular Weight689.09 g/mol
Exact Mass689.15
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3nc4c5c(ccnc53)NCCC4)[C@@H](F)C2O1
InChIInChI=1S/C24H25B2F2N9O8P2/c25-46(38)41-7-13-19(16(28)24(43-13)37-21-14-10(3-5-31-21)30-4-1-2-11(14)35-37)45-47(26,39)40-6-12-18(44-46)15(27)23(42-12)36-9-34-17-20(29)32-8-33-22(17)36/h3,5,8-9,12-13,15-16,18-19,23-24,30H,1-2,4,6-7H2,(H2,29,32,33)/t12-,13-,15?,16+,18+,19?,23-,24-,46?,47?/m1/s1
InChIKeyHBHATYKMDJALMH-AKDHSHCGSA-N
XLogP2.05
TPSA201.88 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.09
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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CID 163423893
9-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]purin-6-amine
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CID 163652995
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CID 162474942
CID 162474942
CID 163660338
CID 163660338
CID 163485817
CID 163485817
(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-8-(2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-3-yl)-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 162693632

Frequently Asked Questions

What is the IUPAC name of CID 163516447?
The IUPAC name of CID 163516447 (CID 163516447) is not available.
What is the SMILES notation for CID 163516447?
The canonical SMILES for CID 163516447 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3nc4c5c(ccnc53)NCCC4)[C@@H](F)C2O1.
What is the InChIKey of CID 163516447?
The InChIKey is HBHATYKMDJALMH-AKDHSHCGSA-N. The full InChI is InChI=1S/C24H25B2F2N9O8P2/c25-46(38)41-7-13-19(16(28)24(43-13)37-21-14-10(3-5-31-21)30-4-1-2-11(14)35-37)45-47(26,39)40-6-12-18(44-46)15(27)23(42-12)36-9-34-17-20(29)32-8-33-22(17)36/h3,5,8-9,12-13,15-16,18-19,23-24,30H,1-2,4,6-7H2,(H2,29,32,33)/t12-,13-,15?,16+,18+,19?,23-,24-,46?,47?/m1/s1.
What are the key properties of CID 163516447?
CID 163516447 has a molecular weight of 689.09 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163516447 is sourced from PubChem (CID 163516447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).