CID 163724845

C87H83B5F5N21O31P6S — CID 163724845

IUPAC—

SMILES[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](O)C2O1

InChIInChI=1S/C29H27B2F2N7O10P2.C29H28B2FN7O11P2.C29H28BF2N7O10P2S/c30-51(43)46-10-16-24(22(33)29(48-16)40-8-13-2-4-18(42)38-25-20(13)27(40)36-11-35-25)50-52(31,44)45-9-15-23(49-51)21(32)28(47-15)39-7-12-1-3-17(41)37-14-5-6-34-26(39)19(12)14;30-51(43)46-10-16-24(22(42)29(48-16)39-7-12-1-3-17(40)36-14-5-6-33-26(39)19(12)14)50-52(31,44)45-9-15-23(49-51)21(32)28(47-15)38-8-13-2-4-18(41)37-25-20(13)27(38)35-11-34-25;30-50(42)44-9-15-24(22(32)29(46-15)39-8-13-2-4-18(41)37-25-20(13)27(39)35-11-34-25)49-51(43,52)45-10-16-23(48-50)21(31)28(47-16)38-7-12-1-3-17(40)36-14-5-6-33-26(38)19(12)14/h5-8,11,15-16,21-24,28-29H,1-4,9-10H2,(H,37,41)(H,35,36,38,42);5-8,11,15-16,21-24,28-29,42H,1-4,9-10H2,(H,36,40)(H,34,35,37,41);5-8,11,15-16,21-24,28-29H,1-4,9-10H2,(H,36,40)(H,43,52)(H,34,35,37,41)/t15-,16-,21+,22?,23?,24+,28-,29-,51?,52?;15-,16-,21?,22+,23+,24?,28-,29-,51?,52?;15-,16-,21+,22?,23?,24+,28-,29-,50?,51?/m111/s1

InChIKeySBFQTHFEUVGDCC-QCNAERLNSA-N

MW2285.70 g/mol

LogP8.24

Rot. Bonds6

About CID 163724845

CID 163724845 (PubChem CID 163724845) has the molecular formula C87H83B5F5N21O31P6S and a molecular weight of 2285.70 g/mol.

Molecular Properties

Compound Name	CID 163724845
PubChem CID	163724845
Molecular Formula	C87H83B5F5N21O31P6S
Molecular Weight	2285.70 g/mol
Exact Mass	2285.41
IUPAC Name	—
SMILES	[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](O)C2O1
InChI	InChI=1S/C29H27B2F2N7O10P2.C29H28B2FN7O11P2.C29H28BF2N7O10P2S/c30-51(43)46-10-16-24(22(33)29(48-16)40-8-13-2-4-18(42)38-25-20(13)27(40)36-11-35-25)50-52(31,44)45-9-15-23(49-51)21(32)28(47-15)39-7-12-1-3-17(41)37-14-5-6-34-26(39)19(12)14;30-51(43)46-10-16-24(22(42)29(48-16)39-7-12-1-3-17(40)36-14-5-6-33-26(39)19(12)14)50-52(31,44)45-9-15-23(49-51)21(32)28(47-15)38-8-13-2-4-18(41)37-25-20(13)27(38)35-11-34-25;30-50(42)44-9-15-24(22(32)29(46-15)39-8-13-2-4-18(41)37-25-20(13)27(39)35-11-34-25)49-51(43,52)45-10-16-23(48-50)21(31)28(47-16)38-7-12-1-3-17(40)36-14-5-6-33-26(38)19(12)14/h5-8,11,15-16,21-24,28-29H,1-4,9-10H2,(H,37,41)(H,35,36,38,42);5-8,11,15-16,21-24,28-29,42H,1-4,9-10H2,(H,36,40)(H,34,35,37,41);5-8,11,15-16,21-24,28-29H,1-4,9-10H2,(H,36,40)(H,43,52)(H,34,35,37,41)/t15-,16-,21+,22?,23?,24+,28-,29-,51?,52?;15-,16-,21?,22+,23+,24?,28-,29-,51?,52?;15-,16-,21+,22?,23?,24+,28-,29-,50?,51?/m111/s1
InChIKey	SBFQTHFEUVGDCC-QCNAERLNSA-N
XLogP	8.24
TPSA	612.14 Å²
H-Bond Donors	8
H-Bond Acceptors	46
Rotatable Bonds	6
Heavy Atoms	156
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2285.70
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163724845?

The IUPAC name of CID 163724845 (CID 163724845) is not available.

What is the SMILES notation for CID 163724845?

The canonical SMILES for CID 163724845 is [B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc4c5c(ncnc53)NC(=O)CC4)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](O)C2O1.

What is the InChIKey of CID 163724845?

The InChIKey is SBFQTHFEUVGDCC-QCNAERLNSA-N. The full InChI is InChI=1S/C29H27B2F2N7O10P2.C29H28B2FN7O11P2.C29H28BF2N7O10P2S/c30-51(43)46-10-16-24(22(33)29(48-16)40-8-13-2-4-18(42)38-25-20(13)27(40)36-11-35-25)50-52(31,44)45-9-15-23(49-51)21(32)28(47-15)39-7-12-1-3-17(41)37-14-5-6-34-26(39)19(12)14;30-51(43)46-10-16-24(22(42)29(48-16)39-7-12-1-3-17(40)36-14-5-6-33-26(39)19(12)14)50-52(31,44)45-9-15-23(49-51)21(32)28(47-15)38-8-13-2-4-18(41)37-25-20(13)27(38)35-11-34-25;30-50(42)44-9-15-24(22(32)29(46-15)39-8-13-2-4-18(41)37-25-20(13)27(39)35-11-34-25)49-51(43,52)45-10-16-23(48-50)21(31)28(47-16)38-7-12-1-3-17(40)36-14-5-6-33-26(38)19(12)14/h5-8,11,15-16,21-24,28-29H,1-4,9-10H2,(H,37,41)(H,35,36,38,42);5-8,11,15-16,21-24,28-29,42H,1-4,9-10H2,(H,36,40)(H,34,35,37,41);5-8,11,15-16,21-24,28-29H,1-4,9-10H2,(H,36,40)(H,43,52)(H,34,35,37,41)/t15-,16-,21+,22?,23?,24+,28-,29-,51?,52?;15-,16-,21?,22+,23+,24?,28-,29-,51?,52?;15-,16-,21+,22?,23?,24+,28-,29-,50?,51?/m111/s1.

What are the key properties of CID 163724845?

CID 163724845 has a molecular weight of 2285.70 g/mol, XLogP of 8.24, 6 rotatable bonds, 8 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163724845 is sourced from PubChem (CID 163724845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).