1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione

C14H19N5O4S — CID 175849152

IUPAC1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione
SMILES[2H]C(O)[C@H]1O[C@@](C(=S)CCC)(n2cnc3c(N)ncnc32)[C@H](O)[C@]1([2H])O
InChIInChI=1S/C14H19N5O4S/c1-2-3-8(24)14(11(22)10(21)7(4-20)23-14)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,20-22H,2-4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1/i4D,10D/t4?,7-,10-,11-,14-
InChIKeyFHEPHQOKLHKOJS-NVYQWAFHSA-N
MW355.42 g/mol
LogP-0.66
Rot. Bonds5

About 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione

1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione (PubChem CID 175849152) has the molecular formula C14H19N5O4S and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione
PubChem CID175849152
Molecular FormulaC14H19N5O4S
Molecular Weight355.42 g/mol
Exact Mass355.13
IUPAC Name1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione
SMILES[2H]C(O)[C@H]1O[C@@](C(=S)CCC)(n2cnc3c(N)ncnc32)[C@H](O)[C@]1([2H])O
InChIInChI=1S/C14H19N5O4S/c1-2-3-8(24)14(11(22)10(21)7(4-20)23-14)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,20-22H,2-4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1/i4D,10D/t4?,7-,10-,11-,14-
InChIKeyFHEPHQOKLHKOJS-NVYQWAFHSA-N
XLogP-0.66
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3S,5S)-5-(6-aminopurin-9-yl)-5-[butyl(dimethyl)silyl]-2-(hydroxymethyl)oxolan-3-ol
CID 67780261
(2R,3R,4S,5S)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 67217085
(2R,3R,5S)-2-(6-aminopurin-9-yl)-2-chloro-5-(hydroxymethyl)oxolan-3-ol
CID 145088486
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[tert-butyl(dimethyl)silyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 67570457
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(2-triethylsilylethynyl)oxolane-3,4-diol
CID 70147031
(2S,3R,4R,5R)-2-amino-5-(5-aminopent-3-ynyl)-2-(6-aminopurin-9-yl)-3-methyloxolane-3,4-diol
CID 70367470
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 175706702
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione?
The IUPAC name of 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione (CID 175849152) is 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione.
What is the SMILES notation for 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione?
The canonical SMILES for 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione is [2H]C(O)[C@H]1O[C@@](C(=S)CCC)(n2cnc3c(N)ncnc32)[C@H](O)[C@]1([2H])O.
What is the InChIKey of 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione?
The InChIKey is FHEPHQOKLHKOJS-NVYQWAFHSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-2-3-8(24)14(11(22)10(21)7(4-20)23-14)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,20-22H,2-4H2,1H3,(H2,15,16,17)/t7-,10-,11-,14-/m1/s1/i4D,10D/t4?,7-,10-,11-,14-.
What are the key properties of 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione?
1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione has a molecular weight of 355.42 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-deuterio-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]butane-1-thione is sourced from PubChem (CID 175849152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).