(1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one

C18H20FN9O9P2S2 — CID 162679722

IUPAC(1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2O[C@@H]3COP(O)(=S)OCCN4C(=NC5C(=O)N=CN=C54)COP(=O)(S)O[C@@H]2[C@H]3F)C(=O)N1
InChIInChI=1S/C18H20FN9O9P2S2/c19-9-7-3-34-38(31,40)33-2-1-27-8(24-11-13(27)21-5-22-15(11)29)4-35-39(32,41)37-12(9)17(36-7)28-6-23-10-14(28)25-18(20)26-16(10)30/h5-7,9-12,17H,1-4H2,(H,31,40)(H,32,41)(H2,20,26,30)/t7-,9+,10?,11?,12-,17+,38?,39?/m1/s1
InChIKeyGBZXCQXGLJYNOC-RNUURHEESA-N
MW651.49 g/mol
LogP-1.02
Rot. Bonds1

About (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one

(1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one (PubChem CID 162679722) has the molecular formula C18H20FN9O9P2S2 and a molecular weight of 651.49 g/mol. Its IUPAC name is (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one.

Molecular Properties

Compound Name(1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one
PubChem CID162679722
Molecular FormulaC18H20FN9O9P2S2
Molecular Weight651.49 g/mol
Exact Mass651.03
IUPAC Name(1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one
SMILES[H]/N=C1/N=C2C(N=CN2[C@H]2O[C@@H]3COP(O)(=S)OCCN4C(=NC5C(=O)N=CN=C54)COP(=O)(S)O[C@@H]2[C@H]3F)C(=O)N1
InChIInChI=1S/C18H20FN9O9P2S2/c19-9-7-3-34-38(31,40)33-2-1-27-8(24-11-13(27)21-5-22-15(11)29)4-35-39(32,41)37-12(9)17(36-7)28-6-23-10-14(28)25-18(20)26-16(10)30/h5-7,9-12,17H,1-4H2,(H,31,40)(H,32,41)(H2,20,26,30)/t7-,9+,10?,11?,12-,17+,38?,39?/m1/s1
InChIKeyGBZXCQXGLJYNOC-RNUURHEESA-N
XLogP-1.02
TPSA221.75 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.49
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one?
The IUPAC name of (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one (CID 162679722) is (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one.
What is the SMILES notation for (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one?
The canonical SMILES for (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one is [H]/N=C1/N=C2C(N=CN2[C@H]2O[C@@H]3COP(O)(=S)OCCN4C(=NC5C(=O)N=CN=C54)COP(=O)(S)O[C@@H]2[C@H]3F)C(=O)N1.
What is the InChIKey of (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one?
The InChIKey is GBZXCQXGLJYNOC-RNUURHEESA-N. The full InChI is InChI=1S/C18H20FN9O9P2S2/c19-9-7-3-34-38(31,40)33-2-1-27-8(24-11-13(27)21-5-22-15(11)29)4-35-39(32,41)37-12(9)17(36-7)28-6-23-10-14(28)25-18(20)26-16(10)30/h5-7,9-12,17H,1-4H2,(H,31,40)(H,32,41)(H2,20,26,30)/t7-,9+,10?,11?,12-,17+,38?,39?/m1/s1.
What are the key properties of (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one?
(1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one has a molecular weight of 651.49 g/mol, XLogP of -1.02, 1 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,21R,23S,24S)-24-fluoro-18-hydroxy-23-(2-imino-6-oxo-5H-purin-9-yl)-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,10,12,14-tetraza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,10,12-trien-9-one is sourced from PubChem (CID 162679722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).