CID 161359522

C20H24FN11O10P2S2 — CID 161359522

IUPAC—
SMILESNc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ncnc54)O2)[C@@H]3O)c(=O)[nH]1.O=PS
InChIInChI=1S/C20H23FN11O9PS.HOPS/c21-7-6(1-33)39-18(32-15-9(29-30-32)16(35)28-19(23)27-15)10(7)41-42(36,43)38-3-20-2-37-11(12(20)34)17(40-20)31-5-26-8-13(22)24-4-25-14(8)31;1-2-3/h4-7,10-12,17-18,33-34H,1-3H2,(H,36,43)(H2,22,24,25)(H3,23,27,28,35);(H,1,3)/t6-,7+,10-,11-,12+,17-,18-,20-,42?;/m1./s1
InChIKeyVOZKXBUXPBCSCK-SGAJXUFPSA-N
MW723.56 g/mol
LogP-1.48
Rot. Bonds8

About CID 161359522

CID 161359522 (PubChem CID 161359522) has the molecular formula C20H24FN11O10P2S2 and a molecular weight of 723.56 g/mol.

Molecular Properties

Compound NameCID 161359522
PubChem CID161359522
Molecular FormulaC20H24FN11O10P2S2
Molecular Weight723.56 g/mol
Exact Mass723.06
IUPAC Name—
SMILESNc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ncnc54)O2)[C@@H]3O)c(=O)[nH]1.O=PS
InChIInChI=1S/C20H23FN11O9PS.HOPS/c21-7-6(1-33)39-18(32-15-9(29-30-32)16(35)28-19(23)27-15)10(7)41-42(36,43)38-3-20-2-37-11(12(20)34)17(40-20)31-5-26-8-13(22)24-4-25-14(8)31;1-2-3/h4-7,10-12,17-18,33-34H,1-3H2,(H,36,43)(H2,22,24,25)(H3,23,27,28,35);(H,1,3)/t6-,7+,10-,11-,12+,17-,18-,20-,42?;/m1./s1
InChIKeyVOZKXBUXPBCSCK-SGAJXUFPSA-N
XLogP-1.48
TPSA296.01 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.56
LogP ≤ 5-1.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R)-3-(6-aminopurin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl hydrogen phosphate
CID 137149052
2-amino-9-[(2R,4R,5R)-3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137123485
2-amino-9-[(2R,3S,4S,5R)-3-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137132654
5-amino-3-[(2R,3S,4R,5R)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149242
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 147188080
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-2-methyloxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 163914452
3-[(2R,3S,4R,5R)-5-[[[(2R,3S,4S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149260
[1-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(2-hydroxyethyl)thiolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-oxo-sulfanylphosphanium
CID 163950649
[2-[[[2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-fluoro-5-(7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 163779270
[(2R,4S,5R)-2-[[[(2R,3S,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 137149298
[(2R,3R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 137132585
[(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 163736654

Frequently Asked Questions

What is the IUPAC name of CID 161359522?
The IUPAC name of CID 161359522 (CID 161359522) is not available.
What is the SMILES notation for CID 161359522?
The canonical SMILES for CID 161359522 is Nc1nc2c(nnn2[C@@H]2O[C@H](CO)[C@H](F)[C@H]2OP(O)(=S)OC[C@@]23CO[C@@H]([C@H](n4cnc5c(N)ncnc54)O2)[C@@H]3O)c(=O)[nH]1.O=PS.
What is the InChIKey of CID 161359522?
The InChIKey is VOZKXBUXPBCSCK-SGAJXUFPSA-N. The full InChI is InChI=1S/C20H23FN11O9PS.HOPS/c21-7-6(1-33)39-18(32-15-9(29-30-32)16(35)28-19(23)27-15)10(7)41-42(36,43)38-3-20-2-37-11(12(20)34)17(40-20)31-5-26-8-13(22)24-4-25-14(8)31;1-2-3/h4-7,10-12,17-18,33-34H,1-3H2,(H,36,43)(H2,22,24,25)(H3,23,27,28,35);(H,1,3)/t6-,7+,10-,11-,12+,17-,18-,20-,42?;/m1./s1.
What are the key properties of CID 161359522?
CID 161359522 has a molecular weight of 723.56 g/mol, XLogP of -1.48, 8 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161359522 is sourced from PubChem (CID 161359522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).