[(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate

C9H19O16P3 — CID 10576549

IUPAC[(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2COC[C@@H]2OP(=O)(O)O)OC[C@H]1OP(=O)(O)O
InChIInChI=1S/C9H19O16P3/c10-7-8(25-28(17,18)19)6(24-27(14,15)16)3-21-9(7)22-4-1-20-2-5(4)23-26(11,12)13/h4-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t4-,5+,6-,7-,8+,9+/m1/s1
InChIKeyLNNHGAKKYVKVBV-JPFOUYRMSA-N
MW476.16 g/mol
LogP-2.45
Rot. Bonds8

About [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate

[(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate (PubChem CID 10576549) has the molecular formula C9H19O16P3 and a molecular weight of 476.16 g/mol. Its IUPAC name is [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate
PubChem CID10576549
Molecular FormulaC9H19O16P3
Molecular Weight476.16 g/mol
Exact Mass475.99
IUPAC Name[(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate
SMILESO=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2COC[C@@H]2OP(=O)(O)O)OC[C@H]1OP(=O)(O)O
InChIInChI=1S/C9H19O16P3/c10-7-8(25-28(17,18)19)6(24-27(14,15)16)3-21-9(7)22-4-1-20-2-5(4)23-26(11,12)13/h4-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t4-,5+,6-,7-,8+,9+/m1/s1
InChIKeyLNNHGAKKYVKVBV-JPFOUYRMSA-N
XLogP-2.45
TPSA248.20 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.16
LogP ≤ 5-2.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3S,5R)-3,5-diphosphonooxyoxan-4-yl] dihydrogen phosphate
CID 141242821
2-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyethyl dioctyl phosphate
CID 11563961
(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(3R,4S,5R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxyoxan-3-yl] dihydrogen phosphate
CID 91857905
(5-amino-3,4-dihydroxyoxan-2-yl) dihydrogen phosphate
CID 115
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
2-(5-fluoro-4-hydroxyoxan-3-yl)oxyoxane-3,4,5-triol
CID 4631608
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 156619104
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-5-hydroxy-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 171125263
(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate;phosphane
CID 87060873
(2S,4S,5R)-2-[(3R,4R,6S)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-6-[(3R,4R,6R)-4,5-dihydroxy-6-[(3R,4R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 177095235
(2S,3R,4S,5R)-2-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R,6R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 5289597

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate (CID 10576549) is [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate is O=P(O)(O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2COC[C@@H]2OP(=O)(O)O)OC[C@H]1OP(=O)(O)O.
What is the InChIKey of [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate?
The InChIKey is LNNHGAKKYVKVBV-JPFOUYRMSA-N. The full InChI is InChI=1S/C9H19O16P3/c10-7-8(25-28(17,18)19)6(24-27(14,15)16)3-21-9(7)22-4-1-20-2-5(4)23-26(11,12)13/h4-10H,1-3H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)/t4-,5+,6-,7-,8+,9+/m1/s1.
What are the key properties of [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate?
[(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate has a molecular weight of 476.16 g/mol, XLogP of -2.45, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[(2S,3R,4R,5R)-3-hydroxy-4,5-diphosphonooxyoxan-2-yl]oxyoxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 10576549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).