[(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate

C32H35O15P3 — CID 124748579

IUPAC[(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OCc2ccccc2)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OP(=O)(O)O
InChIInChI=1S/C32H35O15P3/c33-48(34,35)45-28-27(22-43-32(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26)44-31(42-21-23-13-5-1-6-14-23)30(47-50(39,40)41)29(28)46-49(36,37)38/h1-20,27-31H,21-22H2,(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)/t27-,28+,29+,30+,31-/m0/s1
InChIKeyYFEYXRCRDWNOGR-SEZOVNKOSA-N
MW752.54 g/mol
LogP4.37
Rot. Bonds15

About [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate

[(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate (PubChem CID 124748579) has the molecular formula C32H35O15P3 and a molecular weight of 752.54 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate
PubChem CID124748579
Molecular FormulaC32H35O15P3
Molecular Weight752.54 g/mol
Exact Mass752.12
IUPAC Name[(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OCc2ccccc2)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OP(=O)(O)O
InChIInChI=1S/C32H35O15P3/c33-48(34,35)45-28-27(22-43-32(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26)44-31(42-21-23-13-5-1-6-14-23)30(47-50(39,40)41)29(28)46-49(36,37)38/h1-20,27-31H,21-22H2,(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)/t27-,28+,29+,30+,31-/m0/s1
InChIKeyYFEYXRCRDWNOGR-SEZOVNKOSA-N
XLogP4.37
TPSA227.97 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.54
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2,3,4-tris(phenylmethoxy)-5-(trityloxymethyl)oxolane
CID 14779420
(2S,3S,4S,5S,6R)-2-phenylmethoxy-6-(trityloxymethyl)oxane-3,4,5-triol
CID 10459079
3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 76503472
8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-yl]oxyoctan-1-ol
CID 71814240
(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 11734771
(4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-2-ol
CID 71530577
[2-hydroxy-4,5-bis(phenylmethoxy)-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171122090
(2S,3R,4S,5R,6R)-2-methoxy-3,4-bis(phenylmethoxy)-5-prop-2-enoxy-6-(trityloxymethyl)oxane
CID 15947732
[(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate
CID 10533619
(2R,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-2-prop-2-enoxy-6-(trityloxymethyl)oxane
CID 14464068
(2S,3R,4S,5R,6R)-5-phenoxy-3,4-bis(phenylmethoxy)-6-(trityloxymethyl)oxane-2-thiol
CID 87877938
[(2R,3R,4S,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl] hydrogen phosphate
CID 101040386

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate (CID 124748579) is [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](OCc2ccccc2)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate?
The InChIKey is YFEYXRCRDWNOGR-SEZOVNKOSA-N. The full InChI is InChI=1S/C32H35O15P3/c33-48(34,35)45-28-27(22-43-32(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26)44-31(42-21-23-13-5-1-6-14-23)30(47-50(39,40)41)29(28)46-49(36,37)38/h1-20,27-31H,21-22H2,(H2,33,34,35)(H2,36,37,38)(H2,39,40,41)/t27-,28+,29+,30+,31-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate?
[(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate has a molecular weight of 752.54 g/mol, XLogP of 4.37, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-2-phenylmethoxy-3,5-diphosphonooxy-6-(trityloxymethyl)oxan-4-yl] dihydrogen phosphate is sourced from PubChem (CID 124748579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).