[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol

C26H46N5O6PS — CID 162505491

IUPAC[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol
SMILESCCCCCCCCCCCCCCCCO[C@@H]1[C@H](OP(O)(O)=S)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H46N5O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-35-23-22(37-38(33,34)39)20(17-32)36-26(23)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32H,2-17H2,1H3,(H2,27,28,29)(H2,33,34,39)/t20-,22-,23-,26-/m1/s1
InChIKeyKSRDGPDHKPDSTB-HUBRGWSESA-N
MW587.72 g/mol
LogP4.76
Rot. Bonds20

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol (PubChem CID 162505491) has the molecular formula C26H46N5O6PS and a molecular weight of 587.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol
PubChem CID162505491
Molecular FormulaC26H46N5O6PS
Molecular Weight587.72 g/mol
Exact Mass587.29
IUPAC Name[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol
SMILESCCCCCCCCCCCCCCCCO[C@@H]1[C@H](OP(O)(O)=S)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C26H46N5O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-35-23-22(37-38(33,34)39)20(17-32)36-26(23)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32H,2-17H2,1H3,(H2,27,28,29)(H2,33,34,39)/t20-,22-,23-,26-/m1/s1
InChIKeyKSRDGPDHKPDSTB-HUBRGWSESA-N
XLogP4.76
TPSA158.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethane;9-[5-ethyl-3-hexadecoxy-4-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-amine
CID 177191746
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-hexadecoxy-2-(propan-2-yloxymethyl)oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 170681796
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 166590642
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 6481828
(2R,5R)-4-(3-aminopropoxy)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 69356785
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(3-hexyl-5-methylidene-4H-triazol-4-yl)oxy]-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 118661634
[(2R,3R,4R,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 166026157
[(2R,4S,5R)-4-[2-(2-aminoethoxy)ethoxymethoxy]-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] methyl hydrogen phosphate
CID 177107764
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)-4-pentoxyoxolan-3-ol
CID 91126987
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-(3-azidopropoxy)-2-(hydroxymethyl)oxolan-3-ol
CID 24766383

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol (CID 162505491) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol is CCCCCCCCCCCCCCCCO[C@@H]1[C@H](OP(O)(O)=S)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol?
The InChIKey is KSRDGPDHKPDSTB-HUBRGWSESA-N. The full InChI is InChI=1S/C26H46N5O6PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-35-23-22(37-38(33,34)39)20(17-32)36-26(23)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32H,2-17H2,1H3,(H2,27,28,29)(H2,33,34,39)/t20-,22-,23-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol?
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol has a molecular weight of 587.72 g/mol, XLogP of 4.76, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-dihydroxyphosphinothioyloxy-4-hexadecoxyoxolan-2-yl]methanol is sourced from PubChem (CID 162505491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).