[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate

C13H17N5O5S — CID 144647875

IUPAC[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
SMILESNc1nc2c(ncn2C2C[C@H](O)C(COC(=O)CCS)O2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O5S/c14-13-16-11-10(12(21)17-13)15-5-18(11)8-3-6(19)7(23-8)4-22-9(20)1-2-24/h5-8,19,24H,1-4H2,(H3,14,16,17,21)/t6-,7?,8?/m0/s1
InChIKeySWDIWZJBMVNAPV-KKMMWDRVSA-N
MW355.38 g/mol
LogP-0.79
Rot. Bonds5

About [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate

[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate (PubChem CID 144647875) has the molecular formula C13H17N5O5S and a molecular weight of 355.38 g/mol. Its IUPAC name is [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
PubChem CID144647875
Molecular FormulaC13H17N5O5S
Molecular Weight355.38 g/mol
Exact Mass355.10
IUPAC Name[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate
SMILESNc1nc2c(ncn2C2C[C@H](O)C(COC(=O)CCS)O2)c(=O)[nH]1
InChIInChI=1S/C13H17N5O5S/c14-13-16-11-10(12(21)17-13)15-5-18(11)8-3-6(19)7(23-8)4-22-9(20)1-2-24/h5-8,19,24H,1-4H2,(H3,14,16,17,21)/t6-,7?,8?/m0/s1
InChIKeySWDIWZJBMVNAPV-KKMMWDRVSA-N
XLogP-0.79
TPSA145.35 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluorooxolan-2-yl]methyl 2-methoxyacetate
CID 135794693
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
2-amino-9-(4-hydroxy-5-prop-2-ynyloxolan-2-yl)-1H-purin-6-one
CID 137047629
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CID 137279664
[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate?
The IUPAC name of [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate (CID 144647875) is [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate.
What is the SMILES notation for [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate?
The canonical SMILES for [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate is Nc1nc2c(ncn2C2C[C@H](O)C(COC(=O)CCS)O2)c(=O)[nH]1.
What is the InChIKey of [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate?
The InChIKey is SWDIWZJBMVNAPV-KKMMWDRVSA-N. The full InChI is InChI=1S/C13H17N5O5S/c14-13-16-11-10(12(21)17-13)15-5-18(11)8-3-6(19)7(23-8)4-22-9(20)1-2-24/h5-8,19,24H,1-4H2,(H3,14,16,17,21)/t6-,7?,8?/m0/s1.
What are the key properties of [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate?
[(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate has a molecular weight of 355.38 g/mol, XLogP of -0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 3-sulfanylpropanoate is sourced from PubChem (CID 144647875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).