N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide

C15H20N4O4S2 — CID 102449271

IUPACN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide
SMILESNc1nc(=O)n([C@@H]2CCCS2)cc1C#CCNS(=O)(=O)C1CCOC1
InChIInChI=1S/C15H20N4O4S2/c16-14-11(9-19(15(20)18-14)13-4-2-8-24-13)3-1-6-17-25(21,22)12-5-7-23-10-12/h9,12-13,17H,2,4-8,10H2,(H2,16,18,20)/t12?,13-/m0/s1
InChIKeyNNYXGNOPPRLTJI-ABLWVSNPSA-N
MW384.48 g/mol
LogP-0.09
Rot. Bonds4

About N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide

N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide (PubChem CID 102449271) has the molecular formula C15H20N4O4S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide
PubChem CID102449271
Molecular FormulaC15H20N4O4S2
Molecular Weight384.48 g/mol
Exact Mass384.09
IUPAC NameN-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide
SMILESNc1nc(=O)n([C@@H]2CCCS2)cc1C#CCNS(=O)(=O)C1CCOC1
InChIInChI=1S/C15H20N4O4S2/c16-14-11(9-19(15(20)18-14)13-4-2-8-24-13)3-1-6-17-25(21,22)12-5-7-23-10-12/h9,12-13,17H,2,4-8,10H2,(H2,16,18,20)/t12?,13-/m0/s1
InChIKeyNNYXGNOPPRLTJI-ABLWVSNPSA-N
XLogP-0.09
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide?
The IUPAC name of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide (CID 102449271) is N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide.
What is the SMILES notation for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide?
The canonical SMILES for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide is Nc1nc(=O)n([C@@H]2CCCS2)cc1C#CCNS(=O)(=O)C1CCOC1.
What is the InChIKey of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide?
The InChIKey is NNYXGNOPPRLTJI-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H20N4O4S2/c16-14-11(9-19(15(20)18-14)13-4-2-8-24-13)3-1-6-17-25(21,22)12-5-7-23-10-12/h9,12-13,17H,2,4-8,10H2,(H2,16,18,20)/t12?,13-/m0/s1.
What are the key properties of N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide?
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide has a molecular weight of 384.48 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide is sourced from PubChem (CID 102449271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).