CID 163485817

C21H21BF2N8O9P2S — CID 163485817

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C21H21BF2N8O9P2S/c22-42(34)36-3-10-17(13(24)20(38-10)31-6-29-14-8(31)1-26-2-9(14)33)41-43(35,44)37-4-11-16(40-42)12(23)21(39-11)32-7-30-15-18(25)27-5-28-19(15)32/h1,5-7,10-13,16-17,20-21H,2-4H2,(H,35,44)(H2,25,27,28)/t10-,11-,12?,13+,16+,17?,20-,21-,42?,43?/m1/s1
InChIKeyABCLUWVNXJPXGE-KUCAHEASSA-N
MW672.27 g/mol
LogP0.70
Rot. Bonds2

About CID 163485817

CID 163485817 (PubChem CID 163485817) has the molecular formula C21H21BF2N8O9P2S and a molecular weight of 672.27 g/mol.

Molecular Properties

Compound NameCID 163485817
PubChem CID163485817
Molecular FormulaC21H21BF2N8O9P2S
Molecular Weight672.27 g/mol
Exact Mass672.07
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C21H21BF2N8O9P2S/c22-42(34)36-3-10-17(13(24)20(38-10)31-6-29-14-8(31)1-26-2-9(14)33)41-43(35,44)37-4-11-16(40-42)12(23)21(39-11)32-7-30-15-18(25)27-5-28-19(15)32/h1,5-7,10-13,16-17,20-21H,2-4H2,(H,35,44)(H2,25,27,28)/t10-,11-,12?,13+,16+,17?,20-,21-,42?,43?/m1/s1
InChIKeyABCLUWVNXJPXGE-KUCAHEASSA-N
XLogP0.70
TPSA209.55 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.27
LogP ≤ 50.70
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 165414728
1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 153426140
1-[(6R,8R,10S,15R,17R,18S)-17-(6-aminopurin-9-yl)-9,18-difluoro-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 170927548
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CID 163660338
CID 163660338
(1R,6R,8R,9R,10R,15R,17R,18R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 129193846

Frequently Asked Questions

What is the IUPAC name of CID 163485817?
The IUPAC name of CID 163485817 (CID 163485817) is not available.
What is the SMILES notation for CID 163485817?
The canonical SMILES for CID 163485817 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c3C=NCC4=O)[C@@H](F)C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.
What is the InChIKey of CID 163485817?
The InChIKey is ABCLUWVNXJPXGE-KUCAHEASSA-N. The full InChI is InChI=1S/C21H21BF2N8O9P2S/c22-42(34)36-3-10-17(13(24)20(38-10)31-6-29-14-8(31)1-26-2-9(14)33)41-43(35,44)37-4-11-16(40-42)12(23)21(39-11)32-7-30-15-18(25)27-5-28-19(15)32/h1,5-7,10-13,16-17,20-21H,2-4H2,(H,35,44)(H2,25,27,28)/t10-,11-,12?,13+,16+,17?,20-,21-,42?,43?/m1/s1.
What are the key properties of CID 163485817?
CID 163485817 has a molecular weight of 672.27 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163485817 is sourced from PubChem (CID 163485817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).