(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide

C14H21N5O3S — CID 21125866

IUPAC(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C14H21N5O3S/c1-23-7-5-10(15)13(20)17-8-9-2-3-12(22-9)19-6-4-11(16)18-14(19)21/h2-4,6,9-10,12H,5,7-8,15H2,1H3,(H,17,20)(H2,16,18,21)/t9-,10-,12+/m0/s1
InChIKeyFPJUBBSKQUNWLH-JBLDHEPKSA-N
MW339.42 g/mol
LogP-0.52
Rot. Bonds7

About (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide

(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide (PubChem CID 21125866) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide
PubChem CID21125866
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1
InChIInChI=1S/C14H21N5O3S/c1-23-7-5-10(15)13(20)17-8-9-2-3-12(22-9)19-6-4-11(16)18-14(19)21/h2-4,6,9-10,12H,5,7-8,15H2,1H3,(H,17,20)(H2,16,18,21)/t9-,10-,12+/m0/s1
InChIKeyFPJUBBSKQUNWLH-JBLDHEPKSA-N
XLogP-0.52
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide (CID 21125866) is (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1.
What is the InChIKey of (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
The InChIKey is FPJUBBSKQUNWLH-JBLDHEPKSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-23-7-5-10(15)13(20)17-8-9-2-3-12(22-9)19-6-4-11(16)18-14(19)21/h2-4,6,9-10,12H,5,7-8,15H2,1H3,(H,17,20)(H2,16,18,21)/t9-,10-,12+/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide has a molecular weight of 339.42 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 21125866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).