CID 174092117

C27H51BN3O12PS — CID 174092117

IUPAC—
SMILES[B][C@@H]1O[C@H](COC)C(OP(O)(=S)OC)[C@@H]1CCCCCCCNC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C27H51BN3O12PS/c1-17(33)31-21-23(35)22(34)19(15-32)42-26(21)40-14-10-9-13-30-27(36)29-12-8-6-4-5-7-11-18-24(43-44(37,45)39-3)20(16-38-2)41-25(18)28/h18-26,32,34-35H,4-16H2,1-3H3,(H,31,33)(H,37,45)(H2,29,30,36)/t18-,19+,20+,21+,22-,23+,24?,25+,26+,44?/m0/s1
InChIKeyGCRMITMQHYXGMR-JRAQRPACSA-N
MW683.57 g/mol
LogP-0.23
Rot. Bonds21

About CID 174092117

CID 174092117 (PubChem CID 174092117) has the molecular formula C27H51BN3O12PS and a molecular weight of 683.57 g/mol.

Molecular Properties

Compound NameCID 174092117
PubChem CID174092117
Molecular FormulaC27H51BN3O12PS
Molecular Weight683.57 g/mol
Exact Mass683.30
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC)C(OP(O)(=S)OC)[C@@H]1CCCCCCCNC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C27H51BN3O12PS/c1-17(33)31-21-23(35)22(34)19(15-32)42-26(21)40-14-10-9-13-30-27(36)29-12-8-6-4-5-7-11-18-24(43-44(37,45)39-3)20(16-38-2)41-25(18)28/h18-26,32,34-35H,4-16H2,1-3H3,(H,31,33)(H,37,45)(H2,29,30,36)/t18-,19+,20+,21+,22-,23+,24?,25+,26+,44?/m0/s1
InChIKeyGCRMITMQHYXGMR-JRAQRPACSA-N
XLogP-0.23
TPSA206.53 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.57
LogP ≤ 5-0.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 174092106
CID 174092106
CID 174092112
CID 174092112
CID 174092195
CID 174092195
CID 174092181
CID 174092181
N-[(2R,3R,4R,5R,6R)-2-[4-[[(E)-7-[(2R,3S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-[hydroxy(methoxy)phosphinothioyl]oxy-5-(methoxymethyl)oxolan-3-yl]hept-5-enyl]carbamoylamino]butoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174092152
CID 174092185
CID 174092185
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamoylamino]butoxy]-6-(hydroxymethyl)oxan-3-yl]acetamide;yttrium
CID 168847418
N-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-sulfanylpentoxy)oxan-3-yl]acetamide
CID 88953091
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-octadecoxyoxan-3-yl]acetamide
CID 22465082
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]acetamide
CID 125463198
5-[3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentoxy-methylphosphinic acid
CID 169069416
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297

Frequently Asked Questions

What is the IUPAC name of CID 174092117?
The IUPAC name of CID 174092117 (CID 174092117) is not available.
What is the SMILES notation for CID 174092117?
The canonical SMILES for CID 174092117 is [B][C@@H]1O[C@H](COC)C(OP(O)(=S)OC)[C@@H]1CCCCCCCNC(=O)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of CID 174092117?
The InChIKey is GCRMITMQHYXGMR-JRAQRPACSA-N. The full InChI is InChI=1S/C27H51BN3O12PS/c1-17(33)31-21-23(35)22(34)19(15-32)42-26(21)40-14-10-9-13-30-27(36)29-12-8-6-4-5-7-11-18-24(43-44(37,45)39-3)20(16-38-2)41-25(18)28/h18-26,32,34-35H,4-16H2,1-3H3,(H,31,33)(H,37,45)(H2,29,30,36)/t18-,19+,20+,21+,22-,23+,24?,25+,26+,44?/m0/s1.
What are the key properties of CID 174092117?
CID 174092117 has a molecular weight of 683.57 g/mol, XLogP of -0.23, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092117 is sourced from PubChem (CID 174092117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).