(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

C12H31NO29P6 — CID 11308901

About (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate (PubChem CID 11308901) has the molecular formula C12H31NO29P6 and a molecular weight of 839.20 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
• PubChem CID: 11308901
• Molecular Formula: C12H31NO29P6
• Molecular Weight: 839.20 g/mol
• Exact Mass: 838.94
• IUPAC Name: (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
• SMILES: N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O
• InChI: InChI=1S/C6H13NO5.C6H18O24P6/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h2-6,8-11H,1,7H2;1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t2-,3-,4-,5-,6-;/m1./s1
• InChIKey: QJRFKPDROKMLIG-OCOFDJSDSA-N
• XLogP: -6.39
• TPSA: 516.73 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.20
LogP ≤ 5	-6.39
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate?

The IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate (CID 11308901) is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate.

What is the SMILES notation for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate?

The canonical SMILES for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate is N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O.

What is the InChIKey of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate?

The InChIKey is QJRFKPDROKMLIG-OCOFDJSDSA-N. The full InChI is InChI=1S/C6H13NO5.C6H18O24P6/c7-3-5(10)4(9)2(1-8)12-6(3)11;7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h2-6,8-11H,1,7H2;1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t2-,3-,4-,5-,6-;/m1./s1.

What are the key properties of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate?

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate has a molecular weight of 839.20 g/mol, XLogP of -6.39, 13 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate is sourced from PubChem (CID 11308901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).