(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol

C17H31N6O4PS — CID 166564723

IUPAC(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol
SMILESCC(C)C[C@H]1O[C@@H](n2cnc3c2NC(N)=NC3N)[C@@H](O)C1OP(O)(=S)CC(C)C
InChIInChI=1S/C17H31N6O4PS/c1-8(2)5-10-13(27-28(25,29)6-9(3)4)12(24)16(26-10)23-7-20-11-14(18)21-17(19)22-15(11)23/h7-10,12-14,16,24H,5-6,18H2,1-4H3,(H,25,29)(H3,19,21,22)/t10-,12+,13?,14?,16-,28?/m1/s1
InChIKeyWHGMAESTVRAUPX-ZOLIQCBGSA-N
MW446.51 g/mol
LogP1.23
Rot. Bonds7

About (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol

(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol (PubChem CID 166564723) has the molecular formula C17H31N6O4PS and a molecular weight of 446.51 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol
PubChem CID166564723
Molecular FormulaC17H31N6O4PS
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol
SMILESCC(C)C[C@H]1O[C@@H](n2cnc3c2NC(N)=NC3N)[C@@H](O)C1OP(O)(=S)CC(C)C
InChIInChI=1S/C17H31N6O4PS/c1-8(2)5-10-13(27-28(25,29)6-9(3)4)12(24)16(26-10)23-7-20-11-14(18)21-17(19)22-15(11)23/h7-10,12-14,16,24H,5-6,18H2,1-4H3,(H,25,29)(H3,19,21,22)/t10-,12+,13?,14?,16-,28?/m1/s1
InChIKeyWHGMAESTVRAUPX-ZOLIQCBGSA-N
XLogP1.23
TPSA153.17 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol with MolForge

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Related Compounds

[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163199935
[5-(2,6-diamino-3,6-dihydropurin-9-yl)oxolan-2-yl]methanol
CID 59986347
2-amino-9-[(2R,3R,4S,5S)-4-(aminomethyl)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,6-dihydropurin-6-ol
CID 126586822
(2R,3R,4S,5R)-2-(2-amino-6-butoxy-3,6-dihydropurin-9-yl)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]oxolane-3,4-diol
CID 118176094
[(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-[[[2-[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]acetyl]amino]methyl]-4-methoxyoxolan-3-yl] propan-2-yl hydrogen phosphate
CID 177291513
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
CID 164768190
2-amino-N-[(2R,3S,5R)-2-(6-amino-2-methyl-3,6-dihydropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]pentanamide
CID 59546512
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-(2-methoxyethoxy)oxolan-2-yl]methyl [(2R,3S,5R)-2-[[hydroxy-[(2R,3S,5R)-2-(hydroxymethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 155636844
[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122705806
[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,5R)-5-(2,6-diamino-3,6-dihydropurin-9-yl)-2-propyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl] [(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-3-[[(2R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-2-yl]methyl hydrogen phosphate
CID 164768191
[(2R,3S,4R,5R)-5-(2-amino-6-hydroxy-6-methyl-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 155759815
2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol (CID 166564723) is (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol is CC(C)C[C@H]1O[C@@H](n2cnc3c2NC(N)=NC3N)[C@@H](O)C1OP(O)(=S)CC(C)C.
What is the InChIKey of (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol?
The InChIKey is WHGMAESTVRAUPX-ZOLIQCBGSA-N. The full InChI is InChI=1S/C17H31N6O4PS/c1-8(2)5-10-13(27-28(25,29)6-9(3)4)12(24)16(26-10)23-7-20-11-14(18)21-17(19)22-15(11)23/h7-10,12-14,16,24H,5-6,18H2,1-4H3,(H,25,29)(H3,19,21,22)/t10-,12+,13?,14?,16-,28?/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol?
(2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol has a molecular weight of 446.51 g/mol, XLogP of 1.23, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,6-diamino-3,6-dihydropurin-9-yl)-4-[hydroxy(2-methylpropyl)phosphinothioyl]oxy-5-(2-methylpropyl)oxolan-3-ol is sourced from PubChem (CID 166564723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).