CID 163652995

C21H22BFN12O8P2S — CID 163652995

IUPAC—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](N=[N+]=[N-])C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C21H22BFN12O8P2S/c22-44(36)38-3-10-16(13(32-33-26)21(41-10)35-6-30-12-8(24)1-2-27-18(12)35)43-45(37,46)39-4-9-15(42-44)11(23)20(40-9)34-7-31-14-17(25)28-5-29-19(14)34/h1-2,5-7,9-11,13,15-16,20-21H,3-4H2,(H2,24,27)(H,37,46)(H2,25,28,29)/t9-,10-,11?,13+,15+,16?,20-,21-,44?,45?/m1/s1
InChIKeyJAWPZRJNOKMZHE-MLZKPXFTSA-N
MW694.31 g/mol
LogP1.56
Rot. Bonds3

About CID 163652995

CID 163652995 (PubChem CID 163652995) has the molecular formula C21H22BFN12O8P2S and a molecular weight of 694.31 g/mol.

Molecular Properties

Compound NameCID 163652995
PubChem CID163652995
Molecular FormulaC21H22BFN12O8P2S
Molecular Weight694.31 g/mol
Exact Mass694.10
IUPAC Name—
SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](N=[N+]=[N-])C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1
InChIInChI=1S/C21H22BFN12O8P2S/c22-44(36)38-3-10-16(13(32-33-26)21(41-10)35-6-30-12-8(24)1-2-27-18(12)35)43-45(37,46)39-4-9-15(42-44)11(23)20(40-9)34-7-31-14-17(25)28-5-29-19(14)34/h1-2,5-7,9-11,13,15-16,20-21H,3-4H2,(H2,24,27)(H,37,46)(H2,25,28,29)/t9-,10-,11?,13+,15+,16?,20-,21-,44?,45?/m1/s1
InChIKeyJAWPZRJNOKMZHE-MLZKPXFTSA-N
XLogP1.56
TPSA267.79 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.31
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 174194650
(1S,6R,8R,10S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-9-fluoro-3,12-dihydroxy-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 160908369
(1R,6R,8R,9S,15R,17R)-8-(7-aminoimidazo[4,5-b]pyridin-3-yl)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecane-9,18-diol
CID 159258011
CID 163933817
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CID 155627843
CID 174118205
CID 174118205
(6R,15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-3-hydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 137200219
(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 163652995?
The IUPAC name of CID 163652995 (CID 163652995) is not available.
What is the SMILES notation for CID 163652995?
The canonical SMILES for CID 163652995 is [B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](N=[N+]=[N-])C2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(F)[C@H]2O1.
What is the InChIKey of CID 163652995?
The InChIKey is JAWPZRJNOKMZHE-MLZKPXFTSA-N. The full InChI is InChI=1S/C21H22BFN12O8P2S/c22-44(36)38-3-10-16(13(32-33-26)21(41-10)35-6-30-12-8(24)1-2-27-18(12)35)43-45(37,46)39-4-9-15(42-44)11(23)20(40-9)34-7-31-14-17(25)28-5-29-19(14)34/h1-2,5-7,9-11,13,15-16,20-21H,3-4H2,(H2,24,27)(H,37,46)(H2,25,28,29)/t9-,10-,11?,13+,15+,16?,20-,21-,44?,45?/m1/s1.
What are the key properties of CID 163652995?
CID 163652995 has a molecular weight of 694.31 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163652995 is sourced from PubChem (CID 163652995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).