methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate

C23H27FN8O12P2 — CID 154990321

IUPACmethyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@H]1CC[C@@H](COP(=O)(O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O)O1
InChIInChI=1S/C23H27FN8O12P2/c1-39-23(33)12-3-2-4-13-17(12)29-30-32(13)15-6-5-11(42-15)7-41-46(37,38)44-19-14(8-40-45(34,35)36)43-22(16(19)24)31-10-28-18-20(25)26-9-27-21(18)31/h2-4,9-11,14-16,19,22H,5-8H2,1H3,(H,37,38)(H2,25,26,27)(H2,34,35,36)/t11-,14+,15+,16+,19+,22+/m0/s1
InChIKeyNHBBRUWSOVDXMI-QKWLJULHSA-N
MW688.46 g/mol
LogP1.16
Rot. Bonds11

About methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate

methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate (PubChem CID 154990321) has the molecular formula C23H27FN8O12P2 and a molecular weight of 688.46 g/mol. Its IUPAC name is methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate
PubChem CID154990321
Molecular FormulaC23H27FN8O12P2
Molecular Weight688.46 g/mol
Exact Mass688.12
IUPAC Namemethyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2c1nnn2[C@H]1CC[C@@H](COP(=O)(O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O)O1
InChIInChI=1S/C23H27FN8O12P2/c1-39-23(33)12-3-2-4-13-17(12)29-30-32(13)15-6-5-11(42-15)7-41-46(37,38)44-19-14(8-40-45(34,35)36)43-22(16(19)24)31-10-28-18-20(25)26-9-27-21(18)31/h2-4,9-11,14-16,19,22H,5-8H2,1H3,(H,37,38)(H2,25,26,27)(H2,34,35,36)/t11-,14+,15+,16+,19+,22+/m0/s1
InChIKeyNHBBRUWSOVDXMI-QKWLJULHSA-N
XLogP1.16
TPSA267.61 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.46
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
The IUPAC name of methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate (CID 154990321) is methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate is COC(=O)c1cccc2c1nnn2[C@H]1CC[C@@H](COP(=O)(O)O[C@H]2[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O)O1.
What is the InChIKey of methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
The InChIKey is NHBBRUWSOVDXMI-QKWLJULHSA-N. The full InChI is InChI=1S/C23H27FN8O12P2/c1-39-23(33)12-3-2-4-13-17(12)29-30-32(13)15-6-5-11(42-15)7-41-46(37,38)44-19-14(8-40-45(34,35)36)43-22(16(19)24)31-10-28-18-20(25)26-9-27-21(18)31/h2-4,9-11,14-16,19,22H,5-8H2,1H3,(H,37,38)(H2,25,26,27)(H2,34,35,36)/t11-,14+,15+,16+,19+,22+/m0/s1.
What are the key properties of methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate?
methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate has a molecular weight of 688.46 g/mol, XLogP of 1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,5S)-5-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-2-yl]benzotriazole-4-carboxylate is sourced from PubChem (CID 154990321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).