(1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol

C13H18N5O5PS — CID 164934203

IUPAC(1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESC[C@@H]1O[C@H]2C(O)[C@@]1(COP(C)(O)=S)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O5PS/c1-6-13(3-21-24(2,20)25)9(19)8(22-6)12(23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H,20,25)(H2,14,15,16)/t6-,8-,9?,12+,13-,24?/m0/s1
InChIKeyQAXKNTDCRNLKBL-MUNJZYSQSA-N
MW387.36 g/mol
LogP-0.23
Rot. Bonds4

About (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol

(1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol (PubChem CID 164934203) has the molecular formula C13H18N5O5PS and a molecular weight of 387.36 g/mol. Its IUPAC name is (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol.

Molecular Properties

Compound Name(1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
PubChem CID164934203
Molecular FormulaC13H18N5O5PS
Molecular Weight387.36 g/mol
Exact Mass387.08
IUPAC Name(1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
SMILESC[C@@H]1O[C@H]2C(O)[C@@]1(COP(C)(O)=S)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C13H18N5O5PS/c1-6-13(3-21-24(2,20)25)9(19)8(22-6)12(23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H,20,25)(H2,14,15,16)/t6-,8-,9?,12+,13-,24?/m0/s1
InChIKeyQAXKNTDCRNLKBL-MUNJZYSQSA-N
XLogP-0.23
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 166979984
(2R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[hydroxy(sulfanyl)phosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 131704226
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-ethenyloxolan-3-ol
CID 174013661
(2R,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)-4-fluorooxolan-3-ol
CID 166086619
[[(1R,3R,4R,6R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136594346
2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 140914080
2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 153303873
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 91383278
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
CID 131877550
CID 131877550
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The IUPAC name of (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol (CID 164934203) is (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol.
What is the SMILES notation for (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The canonical SMILES for (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol is C[C@@H]1O[C@H]2C(O)[C@@]1(COP(C)(O)=S)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
The InChIKey is QAXKNTDCRNLKBL-MUNJZYSQSA-N. The full InChI is InChI=1S/C13H18N5O5PS/c1-6-13(3-21-24(2,20)25)9(19)8(22-6)12(23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H,20,25)(H2,14,15,16)/t6-,8-,9?,12+,13-,24?/m0/s1.
What are the key properties of (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol?
(1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol has a molecular weight of 387.36 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,6S)-3-(6-aminopurin-9-yl)-1-[[hydroxy(methyl)phosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol is sourced from PubChem (CID 164934203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).