CID 163933817

C89H94B5F3N36O37P8S3 — CID 163933817

IUPAC—

SMILES[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2OP(=O)(S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1

InChIInChI=1S/C23H26BN9O10P2S.C22H22B2FN9O9P2.2C22H23BFN9O9P2S/c1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-44(24,34)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-45(35,46)42-14;23-44(35)38-3-10-14(11(25)20(40-10)33-7-31-12-9(26)1-2-28-18(12)33)42-45(24,36)39-5-22-4-37-15(16(22)43-44)21(41-22)34-8-32-13-17(27)29-6-30-19(13)34;23-43(34)38-5-22-4-36-15(21(40-22)33-8-31-13-17(26)28-6-29-19(13)33)16(22)42-44(35,45)37-3-10-14(41-43)11(24)20(39-10)32-7-30-12-9(25)1-2-27-18(12)32;23-43(34)37-3-10-14(11(24)20(39-10)32-7-30-12-9(25)1-2-27-18(12)32)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)33-8-31-13-17(26)28-6-29-19(13)33/h2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);1-2,6-8,10-11,14-16,20-21H,3-5H2,(H2,26,28)(H2,27,29,30);2*1-2,6-8,10-11,14-16,20-21H,3-5H2,(H2,25,27)(H,35,45)(H2,26,28,29)/t11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;10-,11+,14?,15?,16-,20-,21-,22-,44?,45?;2*10-,11+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1

InChIKeyKRKSWFRFWFKKGZ-MEBAEECESA-N

MW2714.99 g/mol

LogP3.15

Rot. Bonds9

About CID 163933817

CID 163933817 (PubChem CID 163933817) has the molecular formula C89H94B5F3N36O37P8S3 and a molecular weight of 2714.99 g/mol.

Molecular Properties

Compound Name	CID 163933817
PubChem CID	163933817
Molecular Formula	C89H94B5F3N36O37P8S3
Molecular Weight	2714.99 g/mol
Exact Mass	2714.41
IUPAC Name	—
SMILES	[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2OP(=O)(S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1
InChI	InChI=1S/C23H26BN9O10P2S.C22H22B2FN9O9P2.2C22H23BFN9O9P2S/c1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-44(24,34)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-45(35,46)42-14;23-44(35)38-3-10-14(11(25)20(40-10)33-7-31-12-9(26)1-2-28-18(12)33)42-45(24,36)39-5-22-4-37-15(16(22)43-44)21(41-22)34-8-32-13-17(27)29-6-30-19(13)34;23-43(34)38-5-22-4-36-15(21(40-22)33-8-31-13-17(26)28-6-29-19(13)33)16(22)42-44(35,45)37-3-10-14(41-43)11(24)20(39-10)32-7-30-12-9(25)1-2-27-18(12)32;23-43(34)37-3-10-14(11(24)20(39-10)32-7-30-12-9(25)1-2-27-18(12)32)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)33-8-31-13-17(26)28-6-29-19(13)33/h2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);1-2,6-8,10-11,14-16,20-21H,3-5H2,(H2,26,28)(H2,27,29,30);21-2,6-8,10-11,14-16,20-21H,3-5H2,(H2,25,27)(H,35,45)(H2,26,28,29)/t11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;10-,11+,14?,15?,16-,20-,21-,22-,44?,45?;210-,11+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1
InChIKey	KRKSWFRFWFKKGZ-MEBAEECESA-N
XLogP	3.15
TPSA	915.95 Å²
H-Bond Donors	11
H-Bond Acceptors	73
Rotatable Bonds	9
Heavy Atoms	181
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2714.99
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	73

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163933817?

The IUPAC name of CID 163933817 (CID 163933817) is not available.

What is the SMILES notation for CID 163933817?

The canonical SMILES for CID 163933817 is [B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3OP([B])(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](F)C2OP(=O)(S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](OC)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.

What is the InChIKey of CID 163933817?

The InChIKey is KRKSWFRFWFKKGZ-MEBAEECESA-N. The full InChI is InChI=1S/C23H26BN9O10P2S.C22H22B2FN9O9P2.2C22H23BFN9O9P2S/c1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-44(24,34)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-45(35,46)42-14;23-44(35)38-3-10-14(11(25)20(40-10)33-7-31-12-9(26)1-2-28-18(12)33)42-45(24,36)39-5-22-4-37-15(16(22)43-44)21(41-22)34-8-32-13-17(27)29-6-30-19(13)34;23-43(34)38-5-22-4-36-15(21(40-22)33-8-31-13-17(26)28-6-29-19(13)33)16(22)42-44(35,45)37-3-10-14(41-43)11(24)20(39-10)32-7-30-12-9(25)1-2-27-18(12)32;23-43(34)37-3-10-14(11(24)20(39-10)32-7-30-12-9(25)1-2-27-18(12)32)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)33-8-31-13-17(26)28-6-29-19(13)33/h2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);1-2,6-8,10-11,14-16,20-21H,3-5H2,(H2,26,28)(H2,27,29,30);2*1-2,6-8,10-11,14-16,20-21H,3-5H2,(H2,25,27)(H,35,45)(H2,26,28,29)/t11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;10-,11+,14?,15?,16-,20-,21-,22-,44?,45?;2*10-,11+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1.

What are the key properties of CID 163933817?

CID 163933817 has a molecular weight of 2714.99 g/mol, XLogP of 3.15, 9 rotatable bonds, 11 hydrogen bond donors, and 73 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163933817 is sourced from PubChem (CID 163933817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).