[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium — IUPAC name, SMILES, InChIKey & properties

Name: [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 167625027) has the molecular formula C52H63FN12O17PS+ and a molecular weight of 1210.18 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name	[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID	167625027
Molecular Formula	C52H63FN12O17PS+
Molecular Weight	1210.18 g/mol
Exact Mass	1209.39
IUPAC Name	[(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILES	CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)C[C@H]3OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O[P+](=O)O)c(=O)[nH]2)cc1
InChI	InChI=1S/C52H62FN12O17PS/c1-27(2)34(18-39(68)80-52(4,5)6)46(70)59-28(3)36(67)16-29-12-14-30(15-13-29)23-77-51(72)63(7)21-31-10-8-9-11-33(31)45(69)61-50-60-44-41(47(71)62-50)57-26-65(44)48-37(17-32(22-66)78-48)82-84(75,76)58-20-38-42(81-83(73)74)40(53)49(79-38)64-25-56-35-19-54-24-55-43(35)64/h8-15,19,24-28,32,34,37-38,40,42,48-49,58,66H,16-18,20-23H2,1-7H3,(H3-,59,60,61,62,69,70,71,73,74)/p+1/t28-,32-,34-,37+,38+,40+,42+,48+,49+/m0/s1
InChIKey	JAFWMNDKQLBAER-LJGJNFCQSA-O
XLogP	3.37
TPSA	378.90 Å²
H-Bond Donors	6
H-Bond Acceptors	23
Rotatable Bonds	24
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.18
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 167625027) is [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium is CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)N(C)Cc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@H](CO)C[C@H]3OS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5cncnc54)[C@H](F)[C@@H]3O[P+](=O)O)c(=O)[nH]2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is JAFWMNDKQLBAER-LJGJNFCQSA-O. The full InChI is InChI=1S/C52H62FN12O17PS/c1-27(2)34(18-39(68)80-52(4,5)6)46(70)59-28(3)36(67)16-29-12-14-30(15-13-29)23-77-51(72)63(7)21-31-10-8-9-11-33(31)45(69)61-50-60-44-41(47(71)62-50)57-26-65(44)48-37(17-32(22-66)78-48)82-84(75,76)58-20-38-42(81-83(73)74)40(53)49(79-38)64-25-56-35-19-54-24-55-43(35)64/h8-15,19,24-28,32,34,37-38,40,42,48-49,58,66H,16-18,20-23H2,1-7H3,(H3-,59,60,61,62,69,70,71,73,74)/p+1/t28-,32-,34-,37+,38+,40+,42+,48+,49+/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium?

Where does this data come from?

All data for [(2R,3R,4R,5R)-4-fluoro-2-[[[(2R,3R,5S)-5-(hydroxymethyl)-2-[2-[[2-[[methyl-[[4-[(3S)-3-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonyl]amino]methyl]benzoyl]amino]-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxysulfonylamino]methyl]-5-purin-9-yloxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 167625027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).