CID 158211972

C106H121F6N38O37P3S2 — CID 158211972

About CID 158211972

CID 158211972 (PubChem CID 158211972) has the molecular formula C106H121F6N38O37P3S2 and a molecular weight of 2796.44 g/mol.

Molecular Properties

• Compound Name: CID 158211972
• PubChem CID: 158211972
• Molecular Formula: C106H121F6N38O37P3S2
• Molecular Weight: 2796.44 g/mol
• Exact Mass: 2794.76
• IUPAC Name: —
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)O)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=S)(OCCO)OC[C@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)O)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(OCCC#N)OC[C@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)O)c(=O)[nH]1.N.N.[2H][2H].[3H][3H].c1ccncc1
• InChI: InChI=1S/C34H35F2N12O12PS.C34H35F2N12O12P.C33H36F2N11O13PS.C5H5N.2H3N.2H2/c1-15(2)28(50)43-33-42-27-22(30(52)44-33)40-14-47(27)32-24(19(35)17(11-49)57-32)60-61(62,55-10-6-9-37)56-12-18-23(59-34(53)54)20(36)31(58-18)48-26-21(45-46-48)25(38-13-39-26)41-29(51)16-7-4-3-5-8-16;1-15(2)28(50)43-33-42-27-22(30(52)44-33)40-14-47(27)32-24(19(35)17(11-49)57-32)60-61(55-10-6-9-37)56-12-18-23(59-34(53)54)20(36)31(58-18)48-26-21(45-46-48)25(38-13-39-26)41-29(51)16-7-4-3-5-8-16;1-14(2)27(49)41-32-40-26-21(29(51)42-32)38-13-45(26)31-23(18(34)16(10-48)56-31)59-60(61,54-9-8-47)55-11-17-22(58-33(52)53)19(35)30(57-17)46-25-20(43-44-46)24(36-12-37-25)39-28(50)15-6-4-3-5-7-15;1-2-4-6-5-3-1;;;;/h3-5,7-8,13-15,17-20,23-24,31-32,49H,6,10-12H2,1-2H3,(H,53,54)(H,38,39,41,51)(H2,42,43,44,50,52);3-5,7-8,13-15,17-20,23-24,31-32,49H,6,10-12H2,1-2H3,(H,53,54)(H,38,39,41,51)(H2,42,43,44,50,52);3-7,12-14,16-19,22-23,30-31,47-48H,8-11H2,1-2H3,(H,52,53)(H,36,37,39,50)(H2,40,41,42,49,51);1-5H;2*1H3;2*1H/t2*17-,18-,19-,20+,23-,24-,31-,32-,61?;16-,17-,18-,19+,22-,23-,30-,31-,60?;;;;;/m111...../s1/i;;;;;;1+2T;1+1D
• InChIKey: SRLZVWXNWXNZNL-ZPKVWCDKSA-N
• XLogP: 7.83
• TPSA: 1024.21 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 65
• Rotatable Bonds: 48
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2796.44
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	65

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158211972?

The IUPAC name of CID 158211972 (CID 158211972) is not available.

What is the SMILES notation for CID 158211972?

The canonical SMILES for CID 158211972 is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)O)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=S)(OCCO)OC[C@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)O)c(=O)[nH]1.CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(OCCC#N)OC[C@H]2O[C@@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@@H]2OC(=O)O)c(=O)[nH]1.N.N.[2H][2H].[3H][3H].c1ccncc1.

What is the InChIKey of CID 158211972?

The InChIKey is SRLZVWXNWXNZNL-ZPKVWCDKSA-N. The full InChI is InChI=1S/C34H35F2N12O12PS.C34H35F2N12O12P.C33H36F2N11O13PS.C5H5N.2H3N.2H2/c1-15(2)28(50)43-33-42-27-22(30(52)44-33)40-14-47(27)32-24(19(35)17(11-49)57-32)60-61(62,55-10-6-9-37)56-12-18-23(59-34(53)54)20(36)31(58-18)48-26-21(45-46-48)25(38-13-39-26)41-29(51)16-7-4-3-5-8-16;1-15(2)28(50)43-33-42-27-22(30(52)44-33)40-14-47(27)32-24(19(35)17(11-49)57-32)60-61(55-10-6-9-37)56-12-18-23(59-34(53)54)20(36)31(58-18)48-26-21(45-46-48)25(38-13-39-26)41-29(51)16-7-4-3-5-8-16;1-14(2)27(49)41-32-40-26-21(29(51)42-32)38-13-45(26)31-23(18(34)16(10-48)56-31)59-60(61,54-9-8-47)55-11-17-22(58-33(52)53)19(35)30(57-17)46-25-20(43-44-46)24(36-12-37-25)39-28(50)15-6-4-3-5-7-15;1-2-4-6-5-3-1;;;;/h3-5,7-8,13-15,17-20,23-24,31-32,49H,6,10-12H2,1-2H3,(H,53,54)(H,38,39,41,51)(H2,42,43,44,50,52);3-5,7-8,13-15,17-20,23-24,31-32,49H,6,10-12H2,1-2H3,(H,53,54)(H,38,39,41,51)(H2,42,43,44,50,52);3-7,12-14,16-19,22-23,30-31,47-48H,8-11H2,1-2H3,(H,52,53)(H,36,37,39,50)(H2,40,41,42,49,51);1-5H;2*1H3;2*1H/t2*17-,18-,19-,20+,23-,24-,31-,32-,61?;16-,17-,18-,19+,22-,23-,30-,31-,60?;;;;;/m111...../s1/i;;;;;;1+2T;1+1D.

What are the key properties of CID 158211972?

CID 158211972 has a molecular weight of 2796.44 g/mol, XLogP of 7.83, 48 rotatable bonds, 18 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158211972 is sourced from PubChem (CID 158211972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).