CID 174089336

C12H17BFN4O13P3S2 — CID 174089336

IUPAC—
SMILES[B]SS[C@@H](F)O[C@@H]1C[C@H](n2ccc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H17BFN4O13P3S2/c13-36-35-11(14)29-6-3-8(18-2-1-5-9(18)16-12(15)17-10(5)19)28-7(6)4-27-33(23,24)31-34(25,26)30-32(20,21)22/h1-2,6-8,11H,3-4H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,15,16,17,19)/t6-,7?,8-,11+/m1/s1
InChIKeyHFHFPWRJHDUDAW-PPIMFWTNSA-N
MW612.15 g/mol
LogP1.04
Rot. Bonds12

About CID 174089336

CID 174089336 (PubChem CID 174089336) has the molecular formula C12H17BFN4O13P3S2 and a molecular weight of 612.15 g/mol.

Molecular Properties

Compound NameCID 174089336
PubChem CID174089336
Molecular FormulaC12H17BFN4O13P3S2
Molecular Weight612.15 g/mol
Exact Mass611.95
IUPAC Name—
SMILES[B]SS[C@@H](F)O[C@@H]1C[C@H](n2ccc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C12H17BFN4O13P3S2/c13-36-35-11(14)29-6-3-8(18-2-1-5-9(18)16-12(15)17-10(5)19)28-7(6)4-27-33(23,24)31-34(25,26)30-32(20,21)22/h1-2,6-8,11H,3-4H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,15,16,17,19)/t6-,7?,8-,11+/m1/s1
InChIKeyHFHFPWRJHDUDAW-PPIMFWTNSA-N
XLogP1.04
TPSA254.98 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.15
LogP ≤ 51.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137177654
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170904674
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(1R)-1-azidoethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167672194
[[(2S,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-(hydroxymethyl)-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 147226990
[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155631206
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(2R,3S)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146704572
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841

Frequently Asked Questions

What is the IUPAC name of CID 174089336?
The IUPAC name of CID 174089336 (CID 174089336) is not available.
What is the SMILES notation for CID 174089336?
The canonical SMILES for CID 174089336 is [B]SS[C@@H](F)O[C@@H]1C[C@H](n2ccc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of CID 174089336?
The InChIKey is HFHFPWRJHDUDAW-PPIMFWTNSA-N. The full InChI is InChI=1S/C12H17BFN4O13P3S2/c13-36-35-11(14)29-6-3-8(18-2-1-5-9(18)16-12(15)17-10(5)19)28-7(6)4-27-33(23,24)31-34(25,26)30-32(20,21)22/h1-2,6-8,11H,3-4H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,15,16,17,19)/t6-,7?,8-,11+/m1/s1.
What are the key properties of CID 174089336?
CID 174089336 has a molecular weight of 612.15 g/mol, XLogP of 1.04, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089336 is sourced from PubChem (CID 174089336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).