CID 166057526

C8H17BN3O12P3S2 — CID 166057526

IUPAC—
SMILES[B][C@H]1CC(OCSSCCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C8H17BN3O12P3S2/c9-8-3-6(20-5-29-28-2-1-11-12-10)7(22-8)4-21-26(16,17)24-27(18,19)23-25(13,14)15/h6-8H,1-5H2,(H,16,17)(H,18,19)(H2,13,14,15)/t6?,7-,8-/m1/s1
InChIKeyQEKSMUGDUPGFHW-SPDVFEMOSA-N
MW515.10 g/mol
LogP1.65
Rot. Bonds14

About CID 166057526

CID 166057526 (PubChem CID 166057526) has the molecular formula C8H17BN3O12P3S2 and a molecular weight of 515.10 g/mol.

Molecular Properties

Compound NameCID 166057526
PubChem CID166057526
Molecular FormulaC8H17BN3O12P3S2
Molecular Weight515.10 g/mol
Exact Mass514.96
IUPAC Name—
SMILES[B][C@H]1CC(OCSSCCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIInChI=1S/C8H17BN3O12P3S2/c9-8-3-6(20-5-29-28-2-1-11-12-10)7(22-8)4-21-26(16,17)24-27(18,19)23-25(13,14)15/h6-8H,1-5H2,(H,16,17)(H,18,19)(H2,13,14,15)/t6?,7-,8-/m1/s1
InChIKeyQEKSMUGDUPGFHW-SPDVFEMOSA-N
XLogP1.65
TPSA227.04 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

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CID 167657546
CID 147499014
CID 147499014
CID 158606608
CID 158606608
CID 147341265
CID 147341265
[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174035388
[[(3R,5R)-3-(azidomethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129190829
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163997238
CID 161379011
CID 161379011
[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163597996
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118

Frequently Asked Questions

What is the IUPAC name of CID 166057526?
The IUPAC name of CID 166057526 (CID 166057526) is not available.
What is the SMILES notation for CID 166057526?
The canonical SMILES for CID 166057526 is [B][C@H]1CC(OCSSCCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.
What is the InChIKey of CID 166057526?
The InChIKey is QEKSMUGDUPGFHW-SPDVFEMOSA-N. The full InChI is InChI=1S/C8H17BN3O12P3S2/c9-8-3-6(20-5-29-28-2-1-11-12-10)7(22-8)4-21-26(16,17)24-27(18,19)23-25(13,14)15/h6-8H,1-5H2,(H,16,17)(H,18,19)(H2,13,14,15)/t6?,7-,8-/m1/s1.
What are the key properties of CID 166057526?
CID 166057526 has a molecular weight of 515.10 g/mol, XLogP of 1.65, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166057526 is sourced from PubChem (CID 166057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).