9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine

C14H22N5O5PS — CID 163689829

IUPAC9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine
SMILESCCC1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(OC)C1OP(O)(O)=S
InChIInChI=1S/C14H22N5O5PS/c1-4-14(5-2)10(24-25(20,21)26)9(22-3)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,4-5H2,1-3H3,(H2,15,16,17)(H2,20,21,26)/t9?,10?,13-/m1/s1
InChIKeyJSAMGELQBUUTHJ-SRHKJQAYSA-N
MW403.40 g/mol
LogP1.11
Rot. Bonds6

About 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine

9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine (PubChem CID 163689829) has the molecular formula C14H22N5O5PS and a molecular weight of 403.40 g/mol. Its IUPAC name is 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine
PubChem CID163689829
Molecular FormulaC14H22N5O5PS
Molecular Weight403.40 g/mol
Exact Mass403.11
IUPAC Name9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine
SMILESCCC1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(OC)C1OP(O)(O)=S
InChIInChI=1S/C14H22N5O5PS/c1-4-14(5-2)10(24-25(20,21)26)9(22-3)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,4-5H2,1-3H3,(H2,15,16,17)(H2,20,21,26)/t9?,10?,13-/m1/s1
InChIKeyJSAMGELQBUUTHJ-SRHKJQAYSA-N
XLogP1.11
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
(2S,5R)-5-(6-aminopurin-9-yl)-2-ethyl-3-hydroxy-4-methoxy-N-methyloxolane-2-carboxamide
CID 70908334
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 50899577
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol
CID 162505491
(2R,5S)-2-(6-aminopurin-9-yl)-5-methoxyoxolane-3,4-diol
CID 67588399
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
9-[(3aR,5R,6S)-6-methoxy-3a-(methoxymethyl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]purin-6-amine
CID 59133676
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
CID 166979998
(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-methoxy-5-(methoxymethyl)oxolan-3-ol
CID 58319615
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine (CID 163689829) is 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine is CCC1(CC)O[C@@H](n2cnc3c(N)ncnc32)C(OC)C1OP(O)(O)=S.
What is the InChIKey of 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine?
The InChIKey is JSAMGELQBUUTHJ-SRHKJQAYSA-N. The full InChI is InChI=1S/C14H22N5O5PS/c1-4-14(5-2)10(24-25(20,21)26)9(22-3)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,4-5H2,1-3H3,(H2,15,16,17)(H2,20,21,26)/t9?,10?,13-/m1/s1.
What are the key properties of 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine?
9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine has a molecular weight of 403.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine is sourced from PubChem (CID 163689829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).