CID 162474860

C20H20BF2N10O8P2S- — CID 162474860

IUPAC—
SMILES[B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2O1
InChIInChI=1S/C20H21BF2N10O8P2S/c21-42(34)36-1-7-14(10(23)20(38-7)33-6-31-12-16(25)27-4-29-18(12)33)41-43(35,44)37-2-8-13(40-42)9(22)19(39-8)32-5-30-11-15(24)26-3-28-17(11)32/h3-10,13-14,19-20H,1-2H2,(H,35,44)(H2,24,26,28)(H2,25,27,29)/p-1/t7-,8-,9+,10+,13?,14?,19-,20-,42-,43?/m1/s1
InChIKeyZXEIVCHWYDFLCK-CFDAYAOPSA-M
MW671.26 g/mol
LogP-0.02
Rot. Bonds2

About CID 162474860

CID 162474860 (PubChem CID 162474860) has the molecular formula C20H20BF2N10O8P2S- and a molecular weight of 671.26 g/mol.

Molecular Properties

Compound NameCID 162474860
PubChem CID162474860
Molecular FormulaC20H20BF2N10O8P2S-
Molecular Weight671.26 g/mol
Exact Mass671.07
IUPAC Name—
SMILES[B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2O1
InChIInChI=1S/C20H21BF2N10O8P2S/c21-42(34)36-1-7-14(10(23)20(38-7)33-6-31-12-16(25)27-4-29-18(12)33)41-43(35,44)37-2-8-13(40-42)9(22)19(39-8)32-5-30-11-15(24)26-3-28-17(11)32/h3-10,13-14,19-20H,1-2H2,(H,35,44)(H2,24,26,28)(H2,25,27,29)/p-1/t7-,8-,9+,10+,13?,14?,19-,20-,42-,43?/m1/s1
InChIKeyZXEIVCHWYDFLCK-CFDAYAOPSA-M
XLogP-0.02
TPSA234.75 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.26
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

CID 162474942
CID 162474942
CID 174118205
CID 174118205
CID 174118093
CID 174118093
(6R,8R,17R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-12-methoxy-3-oxido-12-oxo-3-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-18-ol
CID 149392605
diazanium;1-[(1S,6R,8R,10S,15R,17R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 162101282
diazanium;1-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-difluoro-12-oxido-3-oxo-12-sulfanylidene-3-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
CID 162101281
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
CID 162453915
CID 163780145
CID 163780145
diazanium;1-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3-oxido-12-oxo-3-sulfanylidene-12-sulfido-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]pyrimidine-2,4-dione
CID 158725583
CID 163485817
CID 163485817
CID 163423893
CID 163423893
CID 155627843
CID 155627843

Frequently Asked Questions

What is the IUPAC name of CID 162474860?
The IUPAC name of CID 162474860 (CID 162474860) is not available.
What is the SMILES notation for CID 162474860?
The canonical SMILES for CID 162474860 is [B][P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2OP([O-])(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](F)C2O1.
What is the InChIKey of CID 162474860?
The InChIKey is ZXEIVCHWYDFLCK-CFDAYAOPSA-M. The full InChI is InChI=1S/C20H21BF2N10O8P2S/c21-42(34)36-1-7-14(10(23)20(38-7)33-6-31-12-16(25)27-4-29-18(12)33)41-43(35,44)37-2-8-13(40-42)9(22)19(39-8)32-5-30-11-15(24)26-3-28-17(11)32/h3-10,13-14,19-20H,1-2H2,(H,35,44)(H2,24,26,28)(H2,25,27,29)/p-1/t7-,8-,9+,10+,13?,14?,19-,20-,42-,43?/m1/s1.
What are the key properties of CID 162474860?
CID 162474860 has a molecular weight of 671.26 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474860 is sourced from PubChem (CID 162474860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).