9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine

C11H17N6O3PS — CID 163488341

IUPAC9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](CCOP(N)(O)=S)O1
InChIInChI=1S/C11H17N6O3PS/c12-10-9-11(15-5-14-10)17(6-16-9)8-2-1-7(20-8)3-4-19-21(13,18)22/h5-8H,1-4H2,(H2,12,14,15)(H3,13,18,22)/t7-,8+,21?/m0/s1
InChIKeyCKLULBBYRNWXPD-YESMXMFPSA-N
MW344.34 g/mol
LogP0.67
Rot. Bonds5

About 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine

9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine (PubChem CID 163488341) has the molecular formula C11H17N6O3PS and a molecular weight of 344.34 g/mol. Its IUPAC name is 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
PubChem CID163488341
Molecular FormulaC11H17N6O3PS
Molecular Weight344.34 g/mol
Exact Mass344.08
IUPAC Name9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2[C@H]1CC[C@@H](CCOP(N)(O)=S)O1
InChIInChI=1S/C11H17N6O3PS/c12-10-9-11(15-5-14-10)17(6-16-9)8-2-1-7(20-8)3-4-19-21(13,18)22/h5-8H,1-4H2,(H2,12,14,15)(H3,13,18,22)/t7-,8+,21?/m0/s1
InChIKeyCKLULBBYRNWXPD-YESMXMFPSA-N
XLogP0.67
TPSA134.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
CID 131872177
CID 131872177
sodium [[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46176227
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
CID 142299425
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
sodium [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 23689368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate;butane;ethane;pentan-2-ol
CID 145362148
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-[(4-methoxyphenyl)methylsulfanyl]phosphinic acid
CID 155077532
[[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 137421145

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine (CID 163488341) is 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine is Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CCOP(N)(O)=S)O1.
What is the InChIKey of 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine?
The InChIKey is CKLULBBYRNWXPD-YESMXMFPSA-N. The full InChI is InChI=1S/C11H17N6O3PS/c12-10-9-11(15-5-14-10)17(6-16-9)8-2-1-7(20-8)3-4-19-21(13,18)22/h5-8H,1-4H2,(H2,12,14,15)(H3,13,18,22)/t7-,8+,21?/m0/s1.
What are the key properties of 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine?
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine has a molecular weight of 344.34 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 163488341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).