N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide

C15H20N4O5S2 — CID 102293217

IUPACN-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide
SMILESNc1nc(=O)n([C@H]2SCC2(CO)CO)cc1C#CCNS(=O)(=O)C1CC1
InChIInChI=1S/C15H20N4O5S2/c16-12-10(2-1-5-17-26(23,24)11-3-4-11)6-19(14(22)18-12)13-15(7-20,8-21)9-25-13/h6,11,13,17,20-21H,3-5,7-9H2,(H2,16,18,22)/t13-/m0/s1
InChIKeyBUCOCAPALJLPEX-ZDUSSCGKSA-N
MW400.48 g/mol
LogP-1.52
Rot. Bonds6

About N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide

N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide (PubChem CID 102293217) has the molecular formula C15H20N4O5S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide
PubChem CID102293217
Molecular FormulaC15H20N4O5S2
Molecular Weight400.48 g/mol
Exact Mass400.09
IUPAC NameN-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide
SMILESNc1nc(=O)n([C@H]2SCC2(CO)CO)cc1C#CCNS(=O)(=O)C1CC1
InChIInChI=1S/C15H20N4O5S2/c16-12-10(2-1-5-17-26(23,24)11-3-4-11)6-19(14(22)18-12)13-15(7-20,8-21)9-25-13/h6,11,13,17,20-21H,3-5,7-9H2,(H2,16,18,22)/t13-/m0/s1
InChIKeyBUCOCAPALJLPEX-ZDUSSCGKSA-N
XLogP-1.52
TPSA147.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-5-[3-(cyclopropylsulfonylamino)prop-1-ynyl]-2-oxopyrimidin-1-yl]acetic acid;N,N-diethylethanamine
CID 24950574
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]oxolane-3-sulfonamide
CID 102449271
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]ethenesulfonamide
CID 102449275
N-[3-[4-amino-2-oxo-1-[(2S)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]morpholine-4-sulfonamide
CID 102476609
N-[3-[4-amino-2-oxo-1-[(2R)-thiolan-2-yl]pyrimidin-5-yl]prop-2-ynyl]butane-1-sulfonamide
CID 102476606
4-amino-1-[(2R,4S,5R)-5-(fluoromethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-prop-1-ynylpyrimidin-2-one
CID 139752497
4-acetyl-N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]benzamide
CID 121487041
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 54143614
N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 14630106
4-amino-5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 56612070
4-amino-5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidin-2-one
CID 169267146
4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
CID 90553482

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide (CID 102293217) is N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide is Nc1nc(=O)n([C@H]2SCC2(CO)CO)cc1C#CCNS(=O)(=O)C1CC1.
What is the InChIKey of N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide?
The InChIKey is BUCOCAPALJLPEX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N4O5S2/c16-12-10(2-1-5-17-26(23,24)11-3-4-11)6-19(14(22)18-12)13-15(7-20,8-21)9-25-13/h6,11,13,17,20-21H,3-5,7-9H2,(H2,16,18,22)/t13-/m0/s1.
What are the key properties of N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide?
N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide has a molecular weight of 400.48 g/mol, XLogP of -1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[(2S)-3,3-bis(hydroxymethyl)thietan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]cyclopropanesulfonamide is sourced from PubChem (CID 102293217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).