[(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

C21H36N6O5P+ — CID 170121490

IUPAC[(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCC[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H](C)n1cnc2c(NCC(C)C)ncnc21
InChIInChI=1S/C21H36N6O5P/c1-8-17(10-30-33(29)26-15(6)21(28)31-14(4)5)32-16(7)27-12-25-18-19(22-9-13(2)3)23-11-24-20(18)27/h11-17H,8-10H2,1-7H3,(H,26,29)(H,22,23,24)/q+1/t15-,16+,17-/m0/s1
InChIKeyAGSVHDYSASTSCF-BBWFWOEESA-N
MW483.53 g/mol
LogP3.81
Rot. Bonds14

About [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium

[(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (PubChem CID 170121490) has the molecular formula C21H36N6O5P+ and a molecular weight of 483.53 g/mol. Its IUPAC name is [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.

Molecular Properties

Compound Name[(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
PubChem CID170121490
Molecular FormulaC21H36N6O5P+
Molecular Weight483.53 g/mol
Exact Mass483.25
IUPAC Name[(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
SMILESCC[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H](C)n1cnc2c(NCC(C)C)ncnc21
InChIInChI=1S/C21H36N6O5P/c1-8-17(10-30-33(29)26-15(6)21(28)31-14(4)5)32-16(7)27-12-25-18-19(22-9-13(2)3)23-11-24-20(18)27/h11-17H,8-10H2,1-7H3,(H,26,29)(H,22,23,24)/q+1/t15-,16+,17-/m0/s1
InChIKeyAGSVHDYSASTSCF-BBWFWOEESA-N
XLogP3.81
TPSA129.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate
CID 166711838
[(2R,3R,4R)-4-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methoxypentoxy]-oxo-[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 154993427
pentakis([(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium);phenol
CID 159838272
[(2R)-2-(6-benzamidopurin-9-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904333
propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 134425230
3-ethyl-N-(2-methylpropyl)triazolo[4,5-d]pyrimidin-7-amine
CID 7584373
2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate
CID 176574977
9-[1-[(3S)-1,2-dimethoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465414
[(2R,3S)-3-chloro-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-fluoroethoxy]-3-hydroxypropoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 134440486
9-[1-[(3S)-2-methoxypentan-3-yl]oxyethyl]purin-6-amine
CID 173465384
methoxy-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium
CID 90399130
1-[(6-aminopurin-9-yl)methoxy]butan-2-yloxy-hydroxy-oxophosphanium
CID 173311728

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The IUPAC name of [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium (CID 170121490) is [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium.
What is the SMILES notation for [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The canonical SMILES for [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is CC[C@@H](CO[P+](=O)N[C@@H](C)C(=O)OC(C)C)O[C@H](C)n1cnc2c(NCC(C)C)ncnc21.
What is the InChIKey of [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
The InChIKey is AGSVHDYSASTSCF-BBWFWOEESA-N. The full InChI is InChI=1S/C21H36N6O5P/c1-8-17(10-30-33(29)26-15(6)21(28)31-14(4)5)32-16(7)27-12-25-18-19(22-9-13(2)3)23-11-24-20(18)27/h11-17H,8-10H2,1-7H3,(H,26,29)(H,22,23,24)/q+1/t15-,16+,17-/m0/s1.
What are the key properties of [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium?
[(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium has a molecular weight of 483.53 g/mol, XLogP of 3.81, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1R)-1-[6-(2-methylpropylamino)purin-9-yl]ethoxy]butoxy]-oxo-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphanium is sourced from PubChem (CID 170121490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).