bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium

C32H28F2N12O9P+ — CID 126567745

IUPACbis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium
SMILESO=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O[C@H]2[C@H](F)[C@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@@H]1F)c1ccccc1
InChIInChI=1S/C32H27F2N12O9P/c33-19-23(17(11-47)52-31(19)45-27-21(41-43-45)25(35-13-37-27)39-29(49)15-7-3-1-4-8-15)54-56(51)55-24-18(12-48)53-32(20(24)34)46-28-22(42-44-46)26(36-14-38-28)40-30(50)16-9-5-2-6-10-16/h1-10,13-14,17-20,23-24,31-32,47-48H,11-12H2,(H-,35,36,37,38,39,40,43,44,49,50)/p+1/t17-,18-,19+,20+,23-,24-,31-,32-/m1/s1
InChIKeyMAOHOHDHDMUHFU-PDWPOGSOSA-O
MW793.62 g/mol
LogP1.84
Rot. Bonds12

About bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium

bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 126567745) has the molecular formula C32H28F2N12O9P+ and a molecular weight of 793.62 g/mol. Its IUPAC name is bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium
PubChem CID126567745
Molecular FormulaC32H28F2N12O9P+
Molecular Weight793.62 g/mol
Exact Mass793.18
IUPAC Namebis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium
SMILESO=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O[C@H]2[C@H](F)[C@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@@H]1F)c1ccccc1
InChIInChI=1S/C32H27F2N12O9P/c33-19-23(17(11-47)52-31(19)45-27-21(41-43-45)25(35-13-37-27)39-29(49)15-7-3-1-4-8-15)54-56(51)55-24-18(12-48)53-32(20(24)34)46-28-22(42-44-46)26(36-14-38-28)40-30(50)16-9-5-2-6-10-16/h1-10,13-14,17-20,23-24,31-32,47-48H,11-12H2,(H-,35,36,37,38,39,40,43,44,49,50)/p+1/t17-,18-,19+,20+,23-,24-,31-,32-/m1/s1
InChIKeyMAOHOHDHDMUHFU-PDWPOGSOSA-O
XLogP1.84
TPSA265.63 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.62
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium?
The IUPAC name of bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium (CID 126567745) is bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium.
What is the SMILES notation for bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium?
The canonical SMILES for bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium is O=C(Nc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O[P+](=O)O[C@H]2[C@H](F)[C@H](n3nnc4c(NC(=O)c5ccccc5)ncnc43)O[C@@H]2CO)[C@@H]1F)c1ccccc1.
What is the InChIKey of bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium?
The InChIKey is MAOHOHDHDMUHFU-PDWPOGSOSA-O. The full InChI is InChI=1S/C32H27F2N12O9P/c33-19-23(17(11-47)52-31(19)45-27-21(41-43-45)25(35-13-37-27)39-29(49)15-7-3-1-4-8-15)54-56(51)55-24-18(12-48)53-32(20(24)34)46-28-22(42-44-46)26(36-14-38-28)40-30(50)16-9-5-2-6-10-16/h1-10,13-14,17-20,23-24,31-32,47-48H,11-12H2,(H-,35,36,37,38,39,40,43,44,49,50)/p+1/t17-,18-,19+,20+,23-,24-,31-,32-/m1/s1.
What are the key properties of bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium?
bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 793.62 g/mol, XLogP of 1.84, 12 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2R,3R,4S,5R)-5-(7-benzamidotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 126567745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).