[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea

C11H15N7OS — CID 142299425

IUPAC[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
SMILESNC(=S)NC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C11H15N7OS/c12-9-8-10(16-4-15-9)18(5-17-8)7-2-1-6(19-7)3-14-11(13)20/h4-7H,1-3H2,(H2,12,15,16)(H3,13,14,20)/t6-,7+/m0/s1
InChIKeyIEOLXQDUEKZZCA-NKWVEPMBSA-N
MW293.36 g/mol
LogP-0.08
Rot. Bonds3

About [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea

[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea (PubChem CID 142299425) has the molecular formula C11H15N7OS and a molecular weight of 293.36 g/mol. Its IUPAC name is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea.

Molecular Properties

Compound Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
PubChem CID142299425
Molecular FormulaC11H15N7OS
Molecular Weight293.36 g/mol
Exact Mass293.11
IUPAC Name[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea
SMILESNC(=S)NC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
InChIInChI=1S/C11H15N7OS/c12-9-8-10(16-4-15-9)18(5-17-8)7-2-1-6(19-7)3-14-11(13)20/h4-7H,1-3H2,(H2,12,15,16)(H3,13,14,20)/t6-,7+/m0/s1
InChIKeyIEOLXQDUEKZZCA-NKWVEPMBSA-N
XLogP-0.08
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methanol
CID 135258304
1-[(2R,5R)-5-(6-aminopurin-9-yl)-2-[(carbamoylamino)methyl]oxolan-3-yl]-3-[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]urea
CID 142299418
acetylene;[5-(6-aminopurin-9-yl)oxolan-2-yl]methanol;methanol
CID 165130368
[5-(6-aminopurin-9-yl)oxolan-2-yl]methoxyphosphanylmethanol
CID 170179293
9-[(2R,5S)-5-[2-[amino(hydroxy)phosphinothioyl]oxyethyl]oxolan-2-yl]purin-6-amine
CID 163488341
[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl methyl hydrogen phosphite
CID 138569278
9-[5-(1,6-diazaspiro[3.3]heptan-6-ylmethyl)oxolan-2-yl]purin-6-amine
CID 145365063
[5-(6-aminopurin-9-yl)oxolan-2-yl]methanetriol
CID 167504350
N'-[[5-(6-aminopurin-9-yl)oxolan-2-yl]methyl]-N'-methylethane-1,2-diamine
CID 123204035
9-[5-(2,5-diazaspiro[3.4]octan-2-ylmethyl)oxolan-2-yl]purin-6-amine
CID 145365104
9-[(2R,5S)-5-(2,7-diazaspiro[3.4]octan-2-ylmethyl)oxolan-2-yl]purin-6-amine
CID 155122265
[(2S,5R)-5-(6-hydrazinylpurin-9-yl)oxolan-2-yl]methanol
CID 135258315

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea?
The IUPAC name of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea (CID 142299425) is [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea.
What is the SMILES notation for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea?
The canonical SMILES for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea is NC(=S)NC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1.
What is the InChIKey of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea?
The InChIKey is IEOLXQDUEKZZCA-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H15N7OS/c12-9-8-10(16-4-15-9)18(5-17-8)7-2-1-6(19-7)3-14-11(13)20/h4-7H,1-3H2,(H2,12,15,16)(H3,13,14,20)/t6-,7+/m0/s1.
What are the key properties of [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea?
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea has a molecular weight of 293.36 g/mol, XLogP of -0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methylthiourea is sourced from PubChem (CID 142299425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).