amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium

C27H37F2N11O8P2+2 — CID 138506474

IUPACamino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium
SMILESCC(CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O[P+](C)=O)[C@H]1F)CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O[P+](N)=O)[C@H]1F
InChIInChI=1S/C27H37F2N11O8P2/c1-13(3-5-31-22-18-24(35-9-33-22)39(11-37-18)26-16(28)20(47-49(2)43)14(7-41)45-26)4-6-32-23-19-25(36-10-34-23)40(12-38-19)27-17(29)21(48-50(30)44)15(8-42)46-27/h9-17,20-21,26-27,41-42H,3-8H2,1-2H3,(H2,30,44)(H,31,33,35)(H,32,34,36)/q+2/t13?,14-,15-,16-,17-,20-,21-,26?,27?/m1/s1
InChIKeyYBTRKSSDBVLUOF-MBWSAZOMSA-N
MW743.61 g/mol
LogP2.12
Rot. Bonds16

About amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium

amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium (PubChem CID 138506474) has the molecular formula C27H37F2N11O8P2+2 and a molecular weight of 743.61 g/mol. Its IUPAC name is amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium.

Molecular Properties

Compound Nameamino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium
PubChem CID138506474
Molecular FormulaC27H37F2N11O8P2+2
Molecular Weight743.61 g/mol
Exact Mass743.23
IUPAC Nameamino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium
SMILESCC(CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O[P+](C)=O)[C@H]1F)CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O[P+](N)=O)[C@H]1F
InChIInChI=1S/C27H37F2N11O8P2/c1-13(3-5-31-22-18-24(35-9-33-22)39(11-37-18)26-16(28)20(47-49(2)43)14(7-41)45-26)4-6-32-23-19-25(36-10-34-23)40(12-38-19)27-17(29)21(48-50(30)44)15(8-42)46-27/h9-17,20-21,26-27,41-42H,3-8H2,1-2H3,(H2,30,44)(H,31,33,35)(H,32,34,36)/q+2/t13?,14-,15-,16-,17-,20-,21-,26?,27?/m1/s1
InChIKeyYBTRKSSDBVLUOF-MBWSAZOMSA-N
XLogP2.12
TPSA248.80 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.61
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium with MolForge

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Related Compounds

[(2R,3R,4R,5R)-4-fluoro-5-[6-[4-[[9-[(3R,4R)-3-fluoro-5-(hydroxymethyl)-4-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 155139146
[(2R,3R,4R,5R)-4-fluoro-5-[6-[[(E)-4-[[9-[(3R,5R)-3-fluoro-5-(hydroxymethyl)-4-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 155139223
[(2R,3R,4R,5R)-5-[6-[[(E)-but-2-enyl]amino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 167072674
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[6-[(4-hydroxy-3-methylbutyl)amino]purin-9-yl]oxane-3,4,5-triol
CID 11545443
[5-[6-[4-[2-amino-9-[3-fluoro-5-(hydroxymethyl)-4-[hydroxy(methylidene)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]oxybut-2-enylamino]purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 163843565
[5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium;N,N-diethylethanamine
CID 175761700
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[tert-butyl(dimethyl)silyl]oxy-4-fluorooxolan-2-yl]methanol
CID 174057752
[(3R,4R)-4-hydroxy-2-[6-[[(E)-4-[[9-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[oxo(sulfanyl)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]but-2-enyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 166841375
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
azane;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-oxo-sulfanylphosphanium;[(2R,3R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-yl]oxy-oxo-sulfanylphosphanium;methane;pyridin-1-ium
CID 167571698
[(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 137133626
[5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-oxo-sulfanylphosphanium
CID 135178523

Frequently Asked Questions

What is the IUPAC name of amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium?
The IUPAC name of amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium (CID 138506474) is amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium.
What is the SMILES notation for amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium?
The canonical SMILES for amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium is CC(CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O[P+](C)=O)[C@H]1F)CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O[P+](N)=O)[C@H]1F.
What is the InChIKey of amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium?
The InChIKey is YBTRKSSDBVLUOF-MBWSAZOMSA-N. The full InChI is InChI=1S/C27H37F2N11O8P2/c1-13(3-5-31-22-18-24(35-9-33-22)39(11-37-18)26-16(28)20(47-49(2)43)14(7-41)45-26)4-6-32-23-19-25(36-10-34-23)40(12-38-19)27-17(29)21(48-50(30)44)15(8-42)46-27/h9-17,20-21,26-27,41-42H,3-8H2,1-2H3,(H2,30,44)(H,31,33,35)(H,32,34,36)/q+2/t13?,14-,15-,16-,17-,20-,21-,26?,27?/m1/s1.
What are the key properties of amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium?
amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium has a molecular weight of 743.61 g/mol, XLogP of 2.12, 16 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[(2R,3R,4R)-4-fluoro-5-[6-[[5-[[9-[(3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-4-[methyl(oxo)phosphaniumyl]oxyoxolan-2-yl]purin-6-yl]amino]-3-methylpentyl]amino]purin-9-yl]-2-(hydroxymethyl)oxolan-3-yl]oxy-oxophosphanium is sourced from PubChem (CID 138506474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).