4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine

C20H25F2N13O4S2 — CID 174893652

IUPAC4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine
SMILESCN.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.Nc1nc(=S)c2[nH]cnc2[nH]1.S=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C9H11F2N3O4.C5H5N5S.C5H4N4S.CH5N/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;6-5-9-3-2(4(11)10-5)7-1-8-3;10-5-3-4(7-1-6-3)8-2-9-5;1-2/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H,(H4,6,7,8,9,10,11);1-2H,(H2,6,7,8,9,10);2H2,1H3/t4-,6-,7-;;;/m1.../s1
InChIKeySUUXPFIYGUAIQR-RBECAVKOSA-N
MW613.64 g/mol
LogP-0.10
Rot. Bonds2

About 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine (PubChem CID 174893652) has the molecular formula C20H25F2N13O4S2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine.

Molecular Properties

Compound Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine
PubChem CID174893652
Molecular FormulaC20H25F2N13O4S2
Molecular Weight613.64 g/mol
Exact Mass613.16
IUPAC Name4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine
SMILESCN.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.Nc1nc(=S)c2[nH]cnc2[nH]1.S=c1nc[nH]c2nc[nH]c12
InChIInChI=1S/C9H11F2N3O4.C5H5N5S.C5H4N4S.CH5N/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;6-5-9-3-2(4(11)10-5)7-1-8-3;10-5-3-4(7-1-6-3)8-2-9-5;1-2/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H,(H4,6,7,8,9,10,11);1-2H,(H2,6,7,8,9,10);2H2,1H3/t4-,6-,7-;;;/m1.../s1
InChIKeySUUXPFIYGUAIQR-RBECAVKOSA-N
XLogP-0.10
TPSA277.36 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 5-0.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine with MolForge

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Related Compounds

4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;platinum
CID 174928978
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
potassium;4-amino-1-[(4S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;carbanide
CID 156727396
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;platinum;9-sulfanylpurine
CID 174844073
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 158144637
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine?
The IUPAC name of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine (CID 174893652) is 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine.
What is the SMILES notation for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine?
The canonical SMILES for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine is CN.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.Nc1nc(=S)c2[nH]cnc2[nH]1.S=c1nc[nH]c2nc[nH]c12.
What is the InChIKey of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine?
The InChIKey is SUUXPFIYGUAIQR-RBECAVKOSA-N. The full InChI is InChI=1S/C9H11F2N3O4.C5H5N5S.C5H4N4S.CH5N/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17;6-5-9-3-2(4(11)10-5)7-1-8-3;10-5-3-4(7-1-6-3)8-2-9-5;1-2/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17);1H,(H4,6,7,8,9,10,11);1-2H,(H2,6,7,8,9,10);2H2,1H3/t4-,6-,7-;;;/m1.../s1.
What are the key properties of 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine?
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine has a molecular weight of 613.64 g/mol, XLogP of -0.10, 2 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;2-amino-3,7-dihydropurine-6-thione;3,7-dihydropurine-6-thione;methanamine is sourced from PubChem (CID 174893652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).