CID 160970786

C40H80B2FIO8P4 — CID 160970786

IUPAC—
SMILESC=P(C)(C)CCC1O[C@@H](C)[C@H](F)[C@@H]1O.C=P(C)(C)CCC1O[C@@H](C)[C@H](I)[C@@H]1O.[B][C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1C.[B][C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1C
InChIInChI=1S/2C10H20BO2P.C10H20FO2P.C10H20IO2P/c2*1-7-9(12)8(13-10(7)11)5-6-14(2,3)4;2*1-7-9(11)10(12)8(13-7)5-6-14(2,3)4/h4*7-10,12H,2,5-6H2,1,3-4H3/t2*7-,8?,9+,10-;2*7-,8?,9-,10+/m1100/s1
InChIKeyBCFROCSUZFGVNA-JPWJYPBVSA-N
MW980.49 g/mol
LogP5.56
Rot. Bonds12

About CID 160970786

CID 160970786 (PubChem CID 160970786) has the molecular formula C40H80B2FIO8P4 and a molecular weight of 980.49 g/mol.

Molecular Properties

Compound NameCID 160970786
PubChem CID160970786
Molecular FormulaC40H80B2FIO8P4
Molecular Weight980.49 g/mol
Exact Mass980.40
IUPAC Name—
SMILESC=P(C)(C)CCC1O[C@@H](C)[C@H](F)[C@@H]1O.C=P(C)(C)CCC1O[C@@H](C)[C@H](I)[C@@H]1O.[B][C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1C.[B][C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1C
InChIInChI=1S/2C10H20BO2P.C10H20FO2P.C10H20IO2P/c2*1-7-9(12)8(13-10(7)11)5-6-14(2,3)4;2*1-7-9(11)10(12)8(13-7)5-6-14(2,3)4/h4*7-10,12H,2,5-6H2,1,3-4H3/t2*7-,8?,9+,10-;2*7-,8?,9-,10+/m1100/s1
InChIKeyBCFROCSUZFGVNA-JPWJYPBVSA-N
XLogP5.56
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.49
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5S)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4,5-dimethyloxolan-3-ol
CID 90439954
(3R,4R,5S)-2-(fluoromethyl)-4-iodo-5-methyloxolan-3-ol
CID 58758246
5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-[[dimethyl(methylidene)-λ5-phosphanyl]methyl]-2-methyloxolan-3-ol
CID 158062443
CID 90129061
CID 90129061
(3R,4R,5S)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58758262
(2R,5S)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 126576554
CID 147807924
CID 147807924
(3S,4R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 90275967
5-[(2S,3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-iodooxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one;bis(5-[(2S,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methoxyoxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one);5-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-4-methylidene-1H-pyrimidin-2-one
CID 157358756
(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-bromo-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-chloro-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-fluorooxolan-3-ol;(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-iodooxolan-3-ol;(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-methyloxolan-3-ol
CID 159203379
CID 159251594
CID 159251594
CID 158264893
CID 158264893

Frequently Asked Questions

What is the IUPAC name of CID 160970786?
The IUPAC name of CID 160970786 (CID 160970786) is not available.
What is the SMILES notation for CID 160970786?
The canonical SMILES for CID 160970786 is C=P(C)(C)CCC1O[C@@H](C)[C@H](F)[C@@H]1O.C=P(C)(C)CCC1O[C@@H](C)[C@H](I)[C@@H]1O.[B][C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1C.[B][C@@H]1OC(CCP(=C)(C)C)[C@@H](O)[C@H]1C.
What is the InChIKey of CID 160970786?
The InChIKey is BCFROCSUZFGVNA-JPWJYPBVSA-N. The full InChI is InChI=1S/2C10H20BO2P.C10H20FO2P.C10H20IO2P/c2*1-7-9(12)8(13-10(7)11)5-6-14(2,3)4;2*1-7-9(11)10(12)8(13-7)5-6-14(2,3)4/h4*7-10,12H,2,5-6H2,1,3-4H3/t2*7-,8?,9+,10-;2*7-,8?,9-,10+/m1100/s1.
What are the key properties of CID 160970786?
CID 160970786 has a molecular weight of 980.49 g/mol, XLogP of 5.56, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160970786 is sourced from PubChem (CID 160970786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).