CID 163708545

C90H99B5N36O40P8S3 — CID 163708545

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

InChIInChI=1S/C23H25B2N9O10P2.C23H26BN9O10P2S.2C22H24BN9O10P2S/c1-37-15-14-11(41-21(15)33-8-31-12-10(26)2-3-28-19(12)33)4-39-45(24,35)44-17-16-22(34-9-32-13-18(27)29-7-30-20(13)34)42-23(17,5-38-16)6-40-46(25,36)43-14;1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-45(35,46)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-44(24,34)42-14;23-43(34)38-5-22-4-36-15(21(40-22)32-8-30-12-17(25)27-6-28-19(12)32)16(22)42-44(35,45)37-3-10-14(41-43)13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31;23-43(34)37-3-10-14(13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)32-8-30-12-17(25)27-6-28-19(12)32/h2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,26,28)(H2,27,29,30);2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);2*1-2,6-8,10,13-16,20-21,33H,3-5H2,(H2,24,26)(H,35,45)(H2,25,27,28)/t11-,14?,15+,16?,17-,21-,22-,23-,45?,46?;11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;2*10-,13+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1

InChIKeyXZOGIEARPHHKPH-YPWHJYOKSA-N

MW2723.05 g/mol

LogP0.87

Rot. Bonds10

About CID 163708545

CID 163708545 (PubChem CID 163708545) has the molecular formula C90H99B5N36O40P8S3 and a molecular weight of 2723.05 g/mol.

Molecular Properties

Compound Name	CID 163708545
PubChem CID	163708545
Molecular Formula	C90H99B5N36O40P8S3
Molecular Weight	2723.05 g/mol
Exact Mass	2722.43
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](OC)C2O1.[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](O)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](OC)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1
InChI	InChI=1S/C23H25B2N9O10P2.C23H26BN9O10P2S.2C22H24BN9O10P2S/c1-37-15-14-11(41-21(15)33-8-31-12-10(26)2-3-28-19(12)33)4-39-45(24,35)44-17-16-22(34-9-32-13-18(27)29-7-30-20(13)34)42-23(17,5-38-16)6-40-46(25,36)43-14;1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-45(35,46)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-44(24,34)42-14;23-43(34)38-5-22-4-36-15(21(40-22)32-8-30-12-17(25)27-6-28-19(12)32)16(22)42-44(35,45)37-3-10-14(41-43)13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31;23-43(34)37-3-10-14(13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)32-8-30-12-17(25)27-6-28-19(12)32/h2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,26,28)(H2,27,29,30);2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);21-2,6-8,10,13-16,20-21,33H,3-5H2,(H2,24,26)(H,35,45)(H2,25,27,28)/t11-,14?,15+,16?,17-,21-,22-,23-,45?,46?;11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;210-,13+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1
InChIKey	XZOGIEARPHHKPH-YPWHJYOKSA-N
XLogP	0.87
TPSA	965.64 Å²
H-Bond Donors	13
H-Bond Acceptors	76
Rotatable Bonds	10
Heavy Atoms	182
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2723.05
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	76

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 163708545?

The IUPAC name of CID 163708545 (CID 163708545) is not available.

What is the SMILES notation for CID 163708545?

The canonical SMILES for CID 163708545 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](OC)C2O1.[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](O)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](OC)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@@H](O)C2OP(O)(=S)OC[C@@]23COC([C@H](n4cnc5c(N)ncnc54)O2)[C@H]3O1.

What is the InChIKey of CID 163708545?

The InChIKey is XZOGIEARPHHKPH-YPWHJYOKSA-N. The full InChI is InChI=1S/C23H25B2N9O10P2.C23H26BN9O10P2S.2C22H24BN9O10P2S/c1-37-15-14-11(41-21(15)33-8-31-12-10(26)2-3-28-19(12)33)4-39-45(24,35)44-17-16-22(34-9-32-13-18(27)29-7-30-20(13)34)42-23(17,5-38-16)6-40-46(25,36)43-14;1-36-15-14-11(40-21(15)32-8-30-12-10(25)2-3-27-19(12)32)4-38-45(35,46)43-17-16-22(33-9-31-13-18(26)28-7-29-20(13)33)41-23(17,5-37-16)6-39-44(24,34)42-14;23-43(34)38-5-22-4-36-15(21(40-22)32-8-30-12-17(25)27-6-28-19(12)32)16(22)42-44(35,45)37-3-10-14(41-43)13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31;23-43(34)37-3-10-14(13(33)20(39-10)31-7-29-11-9(24)1-2-26-18(11)31)41-44(35,45)38-5-22-4-36-15(16(22)42-43)21(40-22)32-8-30-12-17(25)27-6-28-19(12)32/h2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,26,28)(H2,27,29,30);2-3,7-9,11,14-17,21-22H,4-6H2,1H3,(H2,25,27)(H,35,46)(H2,26,28,29);2*1-2,6-8,10,13-16,20-21,33H,3-5H2,(H2,24,26)(H,35,45)(H2,25,27,28)/t11-,14?,15+,16?,17-,21-,22-,23-,45?,46?;11-,14?,15+,16?,17-,21-,22-,23-,44?,45?;2*10-,13+,14?,15?,16-,20-,21-,22-,43?,44?/m1111/s1.

What are the key properties of CID 163708545?

CID 163708545 has a molecular weight of 2723.05 g/mol, XLogP of 0.87, 10 rotatable bonds, 13 hydrogen bond donors, and 76 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163708545 is sourced from PubChem (CID 163708545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).