[(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate

C10H22O15P2 — CID 54253974

IUPAC[(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]([C@H](O)CO)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)O
InChIInChI=1S/C10H22O15P2/c11-1-4(13)9(25-27(19,20)21)6(24-26(16,17)18)3-22-10-8(15)7(14)5(2-12)23-10/h4-15H,1-3H2,(H2,16,17,18)(H2,19,20,21)/t4-,5-,6+,7-,8-,9-,10?/m1/s1
InChIKeyQYSNOWJUZWIUHG-DDRKIFIFSA-N
MW444.22 g/mol
LogP-4.25
Rot. Bonds11

About [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate

[(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate (PubChem CID 54253974) has the molecular formula C10H22O15P2 and a molecular weight of 444.22 g/mol. Its IUPAC name is [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate
PubChem CID54253974
Molecular FormulaC10H22O15P2
Molecular Weight444.22 g/mol
Exact Mass444.04
IUPAC Name[(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@H]([C@H](O)CO)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)O
InChIInChI=1S/C10H22O15P2/c11-1-4(13)9(25-27(19,20)21)6(24-26(16,17)18)3-22-10-8(15)7(14)5(2-12)23-10/h4-15H,1-3H2,(H2,16,17,18)(H2,19,20,21)/t4-,5-,6+,7-,8-,9-,10?/m1/s1
InChIKeyQYSNOWJUZWIUHG-DDRKIFIFSA-N
XLogP-4.25
TPSA253.13 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.22
LogP ≤ 5-4.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-3,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexane-1,2,4,5-tetrol
CID 91861684
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967
(2S,3S,4R,5R)-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 98047598
2-[2-(1,2-dihydroxyethoxy)-3,4-dihydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71153395
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] dihydrogen phosphate
CID 134857855
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-methylpropoxy)oxolane-3,4-diol
CID 123699386

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate (CID 54253974) is [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]([C@H](O)CO)[C@H](COC1O[C@H](CO)[C@@H](O)[C@H]1O)OP(=O)(O)O.
What is the InChIKey of [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
The InChIKey is QYSNOWJUZWIUHG-DDRKIFIFSA-N. The full InChI is InChI=1S/C10H22O15P2/c11-1-4(13)9(25-27(19,20)21)6(24-26(16,17)18)3-22-10-8(15)7(14)5(2-12)23-10/h4-15H,1-3H2,(H2,16,17,18)(H2,19,20,21)/t4-,5-,6+,7-,8-,9-,10?/m1/s1.
What are the key properties of [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate?
[(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate has a molecular weight of 444.22 g/mol, XLogP of -4.25, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-phosphonooxypentan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 54253974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).