[[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)

C28H55N7O15P2 — CID 139894496

About [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)

[[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium) (PubChem CID 139894496) has the molecular formula C28H55N7O15P2 and a molecular weight of 791.73 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium).

Molecular Properties

• Compound Name: [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)
• PubChem CID: 139894496
• Molecular Formula: C28H55N7O15P2
• Molecular Weight: 791.73 g/mol
• Exact Mass: 791.32
• IUPAC Name: [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)
• SMILES: CC[NH+](CC)CC.CC[NH+](CC)CC.C[C@@H]1O[C@H]([C@@]2(n3cnc4c(=O)[nH]c(N)nc43)O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H25N5O15P2.2C6H15N/c1-4-7(22)9(24)10(25)12(34-4)16(21-3-18-6-13(21)19-15(17)20-14(6)27)11(26)8(23)5(35-16)2-33-38(31,32)36-37(28,29)30;2*1-4-7(5-2)6-3/h3-5,7-12,22-26H,2H2,1H3,(H,31,32)(H2,28,29,30)(H3,17,19,20,27);2*4-6H2,1-3H3/t4-,5+,7+,8+,9+,10-,11+,12-,16-;;/m0../s1
• InChIKey: XAMPWJJPZQXXHH-NXPFIVCFSA-N
• XLogP: -5.83
• TPSA: 337.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.73
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	10
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,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)?

The IUPAC name of [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium) (CID 139894496) is [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium).

What is the SMILES notation for [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)?

The canonical SMILES for [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium) is CC[NH+](CC)CC.CC[NH+](CC)CC.C[C@@H]1O[C@H]([C@@]2(n3cnc4c(=O)[nH]c(N)nc43)O[C@H](COP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)?

The InChIKey is XAMPWJJPZQXXHH-NXPFIVCFSA-N. The full InChI is InChI=1S/C16H25N5O15P2.2C6H15N/c1-4-7(22)9(24)10(25)12(34-4)16(21-3-18-6-13(21)19-15(17)20-14(6)27)11(26)8(23)5(35-16)2-33-38(31,32)36-37(28,29)30;2*1-4-7(5-2)6-3/h3-5,7-12,22-26H,2H2,1H3,(H,31,32)(H2,28,29,30)(H3,17,19,20,27);2*4-6H2,1-3H3/t4-,5+,7+,8+,9+,10-,11+,12-,16-;;/m0../s1.

What are the key properties of [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium)?

[[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium) has a molecular weight of 791.73 g/mol, XLogP of -5.83, 13 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;bis(triethylazanium) is sourced from PubChem (CID 139894496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).