7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one

C19H20ClFN8O8P2S2 — CID 162679754

IUPAC7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one
SMILES[H]/N=C1\N=C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)OCCn5c(nc6cc(Cl)cnc65)COP(=O)(S)O[C@@H]3[C@@H]4F)C2C(=O)N1
InChIInChI=1S/C19H20ClFN8O8P2S2/c20-8-3-9-16(23-4-8)28-1-2-33-38(31,40)34-5-10-12(21)14(37-39(32,41)35-6-11(28)25-9)18(36-10)29-7-24-15-13(29)17(30)27-19(22)26-15/h3-4,7,10,12-14,18H,1-2,5-6H2,(H,31,40)(H,32,41)(H2,22,27,30)/t10-,12-,13?,14-,18-,38?,39?/m1/s1
InChIKeyOAIPHHCUBDWXHR-LWISKAAISA-N
MW668.95 g/mol
LogP1.53
Rot. Bonds1

About 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one

7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one (PubChem CID 162679754) has the molecular formula C19H20ClFN8O8P2S2 and a molecular weight of 668.95 g/mol. Its IUPAC name is 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one.

Molecular Properties

Compound Name7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one
PubChem CID162679754
Molecular FormulaC19H20ClFN8O8P2S2
Molecular Weight668.95 g/mol
Exact Mass668.00
IUPAC Name7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one
SMILES[H]/N=C1\N=C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)OCCn5c(nc6cc(Cl)cnc65)COP(=O)(S)O[C@@H]3[C@@H]4F)C2C(=O)N1
InChIInChI=1S/C19H20ClFN8O8P2S2/c20-8-3-9-16(23-4-8)28-1-2-33-38(31,40)34-5-10-12(21)14(37-39(32,41)35-6-11(28)25-9)18(36-10)29-7-24-15-13(29)17(30)27-19(22)26-15/h3-4,7,10,12-14,18H,1-2,5-6H2,(H,31,40)(H,32,41)(H2,22,27,30)/t10-,12-,13?,14-,18-,38?,39?/m1/s1
InChIKeyOAIPHHCUBDWXHR-LWISKAAISA-N
XLogP1.53
TPSA195.07 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.95
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one?
The IUPAC name of 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one (CID 162679754) is 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one.
What is the SMILES notation for 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one?
The canonical SMILES for 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one is [H]/N=C1\N=C2N=CN([C@@H]3O[C@@H]4COP(O)(=S)OCCn5c(nc6cc(Cl)cnc65)COP(=O)(S)O[C@@H]3[C@@H]4F)C2C(=O)N1.
What is the InChIKey of 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one?
The InChIKey is OAIPHHCUBDWXHR-LWISKAAISA-N. The full InChI is InChI=1S/C19H20ClFN8O8P2S2/c20-8-3-9-16(23-4-8)28-1-2-33-38(31,40)34-5-10-12(21)14(37-39(32,41)35-6-11(28)25-9)18(36-10)29-7-24-15-13(29)17(30)27-19(22)26-15/h3-4,7,10,12-14,18H,1-2,5-6H2,(H,31,40)(H,32,41)(H2,22,27,30)/t10-,12-,13?,14-,18-,38?,39?/m1/s1.
What are the key properties of 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one?
7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one has a molecular weight of 668.95 g/mol, XLogP of 1.53, 1 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,21R,23R,24R)-10-chloro-24-fluoro-18-hydroxy-3-oxo-3-sulfanyl-18-sulfanylidene-2,4,17,19,22-pentaoxa-7,12,14-triaza-3λ5,18λ5-diphosphatetracyclo[19.2.1.06,14.08,13]tetracosa-6,8(13),9,11-tetraen-23-yl]-2-imino-5H-purin-6-one is sourced from PubChem (CID 162679754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).