[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid

C18H31N5O7P2S — CID 88716126

IUPAC[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid
SMILESCCCCP(=S)(CCCC)OP(=O)(O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H31N5O7P2S/c1-3-5-7-31(33,8-6-4-2)30-32(27,28)18(26)14-12(24)13(25)17(29-14)23-10-22-11-15(19)20-9-21-16(11)23/h9-10,12-14,17-18,24-26H,3-8H2,1-2H3,(H,27,28)(H2,19,20,21)/t12-,13+,14-,17+,18?/m0/s1
InChIKeyCGDBKBIOSPDLCE-JSRCKDDZSA-N
MW523.49 g/mol
LogP1.54
Rot. Bonds11

About [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid

[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid (PubChem CID 88716126) has the molecular formula C18H31N5O7P2S and a molecular weight of 523.49 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid
PubChem CID88716126
Molecular FormulaC18H31N5O7P2S
Molecular Weight523.49 g/mol
Exact Mass523.14
IUPAC Name[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid
SMILESCCCCP(=S)(CCCC)OP(=O)(O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H31N5O7P2S/c1-3-5-7-31(33,8-6-4-2)30-32(27,28)18(26)14-12(24)13(25)17(29-14)23-10-22-11-15(19)20-9-21-16(11)23/h9-10,12-14,17-18,24-26H,3-8H2,1-2H3,(H,27,28)(H2,19,20,21)/t12-,13+,14-,17+,18?/m0/s1
InChIKeyCGDBKBIOSPDLCE-JSRCKDDZSA-N
XLogP1.54
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.49
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
CID 175500929
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-butylphosphinic acid
CID 18657710
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
CID 54307650
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-(3-methylbutoxy)methyl] dihydrogen phosphate
CID 69266663
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
(2S,3S,4R,5R)-2-[[[amino(ethoxy)phosphoryl]oxyamino]-hydroxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 87733568
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 100983429
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate;methylsulfanylmethane
CID 90923587
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-dihydroxy-phosphonooxyphosphanium
CID 174086107

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid?
The IUPAC name of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid (CID 88716126) is [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid.
What is the SMILES notation for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid?
The canonical SMILES for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid is CCCCP(=S)(CCCC)OP(=O)(O)C(O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid?
The InChIKey is CGDBKBIOSPDLCE-JSRCKDDZSA-N. The full InChI is InChI=1S/C18H31N5O7P2S/c1-3-5-7-31(33,8-6-4-2)30-32(27,28)18(26)14-12(24)13(25)17(29-14)23-10-22-11-15(19)20-9-21-16(11)23/h9-10,12-14,17-18,24-26H,3-8H2,1-2H3,(H,27,28)(H2,19,20,21)/t12-,13+,14-,17+,18?/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid?
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid has a molecular weight of 523.49 g/mol, XLogP of 1.54, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid is sourced from PubChem (CID 88716126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).