9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine

C13H22N5O4PS2 — CID 137411099

IUPAC9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
SMILESCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCSSC
InChIInChI=1S/C13H22N5O4PS2/c1-10(21-9-23(19,20-2)22-4-5-25-24-3)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,15,16)/t10-,23?/m1/s1
InChIKeyURCBFSACGFNDEC-WXHONRPMSA-N
MW407.46 g/mol
LogP2.64
Rot. Bonds11

About 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine

9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine (PubChem CID 137411099) has the molecular formula C13H22N5O4PS2 and a molecular weight of 407.46 g/mol. Its IUPAC name is 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
PubChem CID137411099
Molecular FormulaC13H22N5O4PS2
Molecular Weight407.46 g/mol
Exact Mass407.09
IUPAC Name9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
SMILESCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCSSC
InChIInChI=1S/C13H22N5O4PS2/c1-10(21-9-23(19,20-2)22-4-5-25-24-3)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,15,16)/t10-,23?/m1/s1
InChIKeyURCBFSACGFNDEC-WXHONRPMSA-N
XLogP2.64
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

9-[(2R)-2-[[ethoxy-[2-(hexadecyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine
CID 155554450
2-[2-[(2S)-2-amino-3-methylbutanoyl]oxyethoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxyethyl (2S)-2-amino-3-methylbutanoate
CID 155533865
9-[(2R)-2-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethoxy]propyl]purin-6-amine
CID 172753915
[1-(6-aminopurin-9-yl)propan-2-yloxymethyl-(2,2-dimethylpropanoyloxy)phosphoryl] 2,2-dimethylpropanoate
CID 102095743
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate
CID 161403767
1-(6-aminopurin-9-yl)propan-2-yloxymethyl-methylphosphinate;carbanylium
CID 160797854
bis([(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid);sulfuric acid
CID 174867396
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-propoxyphosphoryl]oxymethyl propan-2-yl carbonate
CID 126961732
3-[3-[(2S,3S)-2-amino-3-methylpentanoyl]oxypropoxy-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]phosphoryl]oxypropyl (2S,3S)-2-amino-3-methylpentanoate
CID 155537958
[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-(dimethylcarbamoyloxymethoxy)phosphoryl]oxymethyl N,N-dimethylcarbamate
CID 166551601
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-hydroxyphosphoryl]oxyphosphinic acid;azane
CID 175673398
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethylphosphonic acid;oxalic acid
CID 56961670

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
The IUPAC name of 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine (CID 137411099) is 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
The canonical SMILES for 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine is COP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCCSSC.
What is the InChIKey of 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
The InChIKey is URCBFSACGFNDEC-WXHONRPMSA-N. The full InChI is InChI=1S/C13H22N5O4PS2/c1-10(21-9-23(19,20-2)22-4-5-25-24-3)6-18-8-17-11-12(14)15-7-16-13(11)18/h7-8,10H,4-6,9H2,1-3H3,(H2,14,15,16)/t10-,23?/m1/s1.
What are the key properties of 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine?
9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine has a molecular weight of 407.46 g/mol, XLogP of 2.64, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-2-[[methoxy-[2-(methyldisulfanyl)ethoxy]phosphoryl]methoxy]propyl]purin-6-amine is sourced from PubChem (CID 137411099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).