CID 162138713

C44H93B3F2N5O12P3S — CID 162138713

IUPAC—
SMILES[2H]C[C@H]1O[C@@H]([B])[C@@H](F)[C@@H]1OP(ONOCC)N(C(C)C)C(C)C.[2H]C[C@H]1O[C@@H]([B])[C@@H](OCOCCC#N)C1OP(C)N(C(C)C)C(C)C.[2H]C[C@H]1S[C@@H]([B])[C@@H](F)[C@@H]1OP(C)N(C(C)C)C(C)C.[3H]OC.[3H]OC.[3H]OC
InChIInChI=1S/C16H30BN2O4P.C13H27BFN2O4P.C12H24BFNOPS.3CH4O/c1-11(2)19(12(3)4)24(6)23-14-13(5)22-16(17)15(14)21-10-20-9-7-8-18;1-7-18-16-21-22(17(8(2)3)9(4)5)20-12-10(6)19-13(14)11(12)15;1-7(2)15(8(3)4)17(6)16-11-9(5)18-12(13)10(11)14;3*1-2/h11-16H,7,9-10H2,1-6H3;8-13,16H,7H2,1-6H3;7-12H,1-6H3;3*2H,1H3/t13-,14?,15+,16-,24?;10-,11+,12-,13-,22?;9-,10+,11-,12-,17?;;;/m111.../s1/i5D;6D;5D;3*2T
InChIKeyMANUQGUMAOJDGR-CWEBHOSRSA-N
MW1088.71 g/mol
LogP7.29
Rot. Bonds27

About CID 162138713

CID 162138713 (PubChem CID 162138713) has the molecular formula C44H93B3F2N5O12P3S and a molecular weight of 1088.71 g/mol.

Molecular Properties

Compound NameCID 162138713
PubChem CID162138713
Molecular FormulaC44H93B3F2N5O12P3S
Molecular Weight1088.71 g/mol
Exact Mass1088.64
IUPAC Name—
SMILES[2H]C[C@H]1O[C@@H]([B])[C@@H](F)[C@@H]1OP(ONOCC)N(C(C)C)C(C)C.[2H]C[C@H]1O[C@@H]([B])[C@@H](OCOCCC#N)C1OP(C)N(C(C)C)C(C)C.[2H]C[C@H]1S[C@@H]([B])[C@@H](F)[C@@H]1OP(C)N(C(C)C)C(C)C.[3H]OC.[3H]OC.[3H]OC
InChIInChI=1S/C16H30BN2O4P.C13H27BFN2O4P.C12H24BFNOPS.3CH4O/c1-11(2)19(12(3)4)24(6)23-14-13(5)22-16(17)15(14)21-10-20-9-7-8-18;1-7-18-16-21-22(17(8(2)3)9(4)5)20-12-10(6)19-13(14)11(12)15;1-7(2)15(8(3)4)17(6)16-11-9(5)18-12(13)10(11)14;3*1-2/h11-16H,7,9-10H2,1-6H3;8-13,16H,7H2,1-6H3;7-12H,1-6H3;3*2H,1H3/t13-,14?,15+,16-,24?;10-,11+,12-,13-,22?;9-,10+,11-,12-,17?;;;/m111.../s1/i5D;6D;5D;3*2T
InChIKeyMANUQGUMAOJDGR-CWEBHOSRSA-N
XLogP7.29
TPSA189.30 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.71
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 59628408
CID 59628408
3-[[(2R,3R,4S,5R,6S)-2-(deuteriomethyl)-4-fluoro-5,6-dimethyloxan-3-yl]oxy-methylphosphanyl]oxypropanenitrile
CID 87153852
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[[(2R,3R,4R,5R)-2-(deuteriomethyl)-4-phenylmethoxy-5-[6-(2-trimethylsilylethoxy)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88980631
3-[[(3R,5R)-1-acetyl-5-(deuteriomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153320620
3-[2-deuterioethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 88572187
CID 158529126
CID 158529126
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-cyanoethoxymethoxymethoxy)oxolan-2-yl]purin-6-yl]acetamide
CID 174090275
CID 123492279
CID 123492279
CID 154003075
CID 154003075
N-[9-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(deuteriomethyl)-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 160788681
N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide
CID 165093399

Frequently Asked Questions

What is the IUPAC name of CID 162138713?
The IUPAC name of CID 162138713 (CID 162138713) is not available.
What is the SMILES notation for CID 162138713?
The canonical SMILES for CID 162138713 is [2H]C[C@H]1O[C@@H]([B])[C@@H](F)[C@@H]1OP(ONOCC)N(C(C)C)C(C)C.[2H]C[C@H]1O[C@@H]([B])[C@@H](OCOCCC#N)C1OP(C)N(C(C)C)C(C)C.[2H]C[C@H]1S[C@@H]([B])[C@@H](F)[C@@H]1OP(C)N(C(C)C)C(C)C.[3H]OC.[3H]OC.[3H]OC.
What is the InChIKey of CID 162138713?
The InChIKey is MANUQGUMAOJDGR-CWEBHOSRSA-N. The full InChI is InChI=1S/C16H30BN2O4P.C13H27BFN2O4P.C12H24BFNOPS.3CH4O/c1-11(2)19(12(3)4)24(6)23-14-13(5)22-16(17)15(14)21-10-20-9-7-8-18;1-7-18-16-21-22(17(8(2)3)9(4)5)20-12-10(6)19-13(14)11(12)15;1-7(2)15(8(3)4)17(6)16-11-9(5)18-12(13)10(11)14;3*1-2/h11-16H,7,9-10H2,1-6H3;8-13,16H,7H2,1-6H3;7-12H,1-6H3;3*2H,1H3/t13-,14?,15+,16-,24?;10-,11+,12-,13-,22?;9-,10+,11-,12-,17?;;;/m111.../s1/i5D;6D;5D;3*2T.
What are the key properties of CID 162138713?
CID 162138713 has a molecular weight of 1088.71 g/mol, XLogP of 7.29, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162138713 is sourced from PubChem (CID 162138713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).