(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol

C11H18N5O6PS — CID 130355888

IUPAC(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
SMILESC[C@H](O)[C@@H](O[C@@H](CO)COP(O)(O)=S)n1cnc2c(N)ncnc21
InChIInChI=1S/C11H18N5O6PS/c1-6(18)11(22-7(2-17)3-21-23(19,20)24)16-5-15-8-9(12)13-4-14-10(8)16/h4-7,11,17-18H,2-3H2,1H3,(H2,12,13,14)(H2,19,20,24)/t6-,7-,11+/m0/s1
InChIKeyZTKBPWXUYZLQIX-OKTBNZSVSA-N
MW379.34 g/mol
LogP-1.11
Rot. Bonds8

About (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol

(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol (PubChem CID 130355888) has the molecular formula C11H18N5O6PS and a molecular weight of 379.34 g/mol. Its IUPAC name is (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
PubChem CID130355888
Molecular FormulaC11H18N5O6PS
Molecular Weight379.34 g/mol
Exact Mass379.07
IUPAC Name(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol
SMILESC[C@H](O)[C@@H](O[C@@H](CO)COP(O)(O)=S)n1cnc2c(N)ncnc21
InChIInChI=1S/C11H18N5O6PS/c1-6(18)11(22-7(2-17)3-21-23(19,20)24)16-5-15-8-9(12)13-4-14-10(8)16/h4-7,11,17-18H,2-3H2,1H3,(H2,12,13,14)(H2,19,20,24)/t6-,7-,11+/m0/s1
InChIKeyZTKBPWXUYZLQIX-OKTBNZSVSA-N
XLogP-1.11
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 5-1.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-chloro-3-hydroxypropan-2-yl]oxypropan-2-ol
CID 121245886
[1-(6-aminopurin-9-yl)-2-hydroxypropoxy]methyl dihydrogen phosphate
CID 175123312
[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 90065213
(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-methoxyethoxy]butan-1-ol
CID 171447656
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
4-(6-aminopurin-9-yl)-2-methoxypentan-1-ol;(4-chlorophenyl)methanediol
CID 143411589
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
[(6-aminopurin-9-yl)-propan-2-yloxymethyl]phosphonic acid
CID 69163957
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
[[[[(2S)-2-[(1R)-1-(7-aminoimidazo[4,5-b]pyridin-3-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl] [(2S)-2-[(1S)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] phosphate
CID 59869507
[2-(6-aminopurin-9-yl)-2-methoxyethyl]phosphonic acid
CID 68654544
potassium 2-[1-(6-aminopurin-9-yl)-2-hydroxy-2-sulfoethoxy]-1,3-dihydroxypropane-1-sulfonic acid
CID 54611613

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol?
The IUPAC name of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol (CID 130355888) is (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol.
What is the SMILES notation for (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol?
The canonical SMILES for (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol is C[C@H](O)[C@@H](O[C@@H](CO)COP(O)(O)=S)n1cnc2c(N)ncnc21.
What is the InChIKey of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol?
The InChIKey is ZTKBPWXUYZLQIX-OKTBNZSVSA-N. The full InChI is InChI=1S/C11H18N5O6PS/c1-6(18)11(22-7(2-17)3-21-23(19,20)24)16-5-15-8-9(12)13-4-14-10(8)16/h4-7,11,17-18H,2-3H2,1H3,(H2,12,13,14)(H2,19,20,24)/t6-,7-,11+/m0/s1.
What are the key properties of (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol?
(1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol has a molecular weight of 379.34 g/mol, XLogP of -1.11, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(6-aminopurin-9-yl)-1-[(2S)-1-dihydroxyphosphinothioyloxy-3-hydroxypropan-2-yl]oxypropan-2-ol is sourced from PubChem (CID 130355888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).