[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate

C12H30O35P8 — CID 90090692

IUPAC[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OCC1O[C@@H](O[C@@H]2C(COP(=O)(O)O)OC(OP(=O)(O)O)C(OP(=O)(O)O)[C@H]2OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C12H30O35P8/c13-48(14,15)37-1-3-5(7(43-51(22,23)24)10(46-54(31,32)33)12(40-3)47-55(34,35)36)41-11-9(45-53(28,29)30)8(44-52(25,26)27)6(42-50(19,20)21)4(39-11)2-38-49(16,17)18/h3-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t3?,4?,5-,6+,7+,8?,9+,10?,11+,12?/m1/s1
InChIKeyBGRANQAJNQESIA-XFQMGHMWSA-N
MW982.13 g/mol
LogP-4.46
Rot. Bonds20

About [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate

[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate (PubChem CID 90090692) has the molecular formula C12H30O35P8 and a molecular weight of 982.13 g/mol. Its IUPAC name is [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate
PubChem CID90090692
Molecular FormulaC12H30O35P8
Molecular Weight982.13 g/mol
Exact Mass981.85
IUPAC Name[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)OCC1O[C@@H](O[C@@H]2C(COP(=O)(O)O)OC(OP(=O)(O)O)C(OP(=O)(O)O)[C@H]2OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C12H30O35P8/c13-48(14,15)37-1-3-5(7(43-51(22,23)24)10(46-54(31,32)33)12(40-3)47-55(34,35)36)41-11-9(45-53(28,29)30)8(44-52(25,26)27)6(42-50(19,20)21)4(39-11)2-38-49(16,17)18/h3-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t3?,4?,5-,6+,7+,8?,9+,10?,11+,12?/m1/s1
InChIKeyBGRANQAJNQESIA-XFQMGHMWSA-N
XLogP-4.46
TPSA561.77 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.13
LogP ≤ 5-4.46
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate (CID 90090692) is [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate is O=P(O)(O)OCC1O[C@@H](O[C@@H]2C(COP(=O)(O)O)OC(OP(=O)(O)O)C(OP(=O)(O)O)[C@H]2OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate?
The InChIKey is BGRANQAJNQESIA-XFQMGHMWSA-N. The full InChI is InChI=1S/C12H30O35P8/c13-48(14,15)37-1-3-5(7(43-51(22,23)24)10(46-54(31,32)33)12(40-3)47-55(34,35)36)41-11-9(45-53(28,29)30)8(44-52(25,26)27)6(42-50(19,20)21)4(39-11)2-38-49(16,17)18/h3-12H,1-2H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)(H2,31,32,33)(H2,34,35,36)/t3?,4?,5-,6+,7+,8?,9+,10?,11+,12?/m1/s1.
What are the key properties of [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate?
[(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate has a molecular weight of 982.13 g/mol, XLogP of -4.46, 20 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-4,5-diphosphonooxy-6-(phosphonooxymethyl)-2-[(3R,4S)-4,5,6-triphosphonooxy-2-(phosphonooxymethyl)oxan-3-yl]oxyoxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 90090692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).