[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate

C21H26FN9O9P2S — CID 139493633

IUPAC[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
SMILESCn1cnc2c(ncn2[C@@H]2C[C@H](OP(O)(O)=S)CC2OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)c1=O
InChIInChI=1S/C21H26FN9O9P2S/c1-29-7-28-19-16(20(29)32)27-8-30(19)13-3-10(39-42(35,36)43)4-14(13)40-41(33,34)37-5-11-2-12(22)21(38-11)31-9-26-15-17(23)24-6-25-18(15)31/h6-14,21H,2-5H2,1H3,(H,33,34)(H2,23,24,25)(H2,35,36,43)/t10-,11-,12+,13+,14?,21+/m0/s1
InChIKeyOAGLXRVWDBDCRT-UJUCIVAESA-N
MW661.51 g/mol
LogP0.61
Rot. Bonds9

About [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate

[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate (PubChem CID 139493633) has the molecular formula C21H26FN9O9P2S and a molecular weight of 661.51 g/mol. Its IUPAC name is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
PubChem CID139493633
Molecular FormulaC21H26FN9O9P2S
Molecular Weight661.51 g/mol
Exact Mass661.10
IUPAC Name[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
SMILESCn1cnc2c(ncn2[C@@H]2C[C@H](OP(O)(O)=S)CC2OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)c1=O
InChIInChI=1S/C21H26FN9O9P2S/c1-29-7-28-19-16(20(29)32)27-8-30(19)13-3-10(39-42(35,36)43)4-14(13)40-41(33,34)37-5-11-2-12(22)21(38-11)31-9-26-15-17(23)24-6-25-18(15)31/h6-14,21H,2-5H2,1H3,(H,33,34)(H2,23,24,25)(H2,35,36,43)/t10-,11-,12+,13+,14?,21+/m0/s1
InChIKeyOAGLXRVWDBDCRT-UJUCIVAESA-N
XLogP0.61
TPSA237.01 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.51
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate with MolForge

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Related Compounds

[(1S,2R,3S,5R)-3-dihydroxyphosphinothioyloxy-2-hydroxy-5-(1-methyl-6-oxopurin-9-yl)cyclopentyl] [(2S,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 139493662
[(2S,4R,5R)-5-(7-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-[[(4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphinic acid
CID 175630408
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(1S,2R,3S,4R,5S)-4-(6-aminopurin-9-yl)-3-fluoro-1-(phosphonooxymethyl)-2-bicyclo[3.1.0]hexanyl] hydrogen phosphate
CID 174140544
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol
CID 155062621
[2-(6-aminopurin-9-yl)-5-[[hydroxy(imidazol-1-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-imidazol-1-ylphosphinic acid
CID 53463706
[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 173002973
2-[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]ethyl-methylphosphinic acid
CID 50899387
2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-[[[2-(6-aminopurin-9-yl)-5-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolane-3,4-diol
CID 59637487
[(2R,3R,4R,5R)-4-fluoro-5-(1-methyl-6-oxopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(1S,2S,4S)-2-hydroxy-4-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate
CID 166676834
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;tris(N,N-diethylethanamine)
CID 175689226
7-amino-3-[(2R,3S,5R)-3-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(dihydroxyphosphinothioyloxymethyl)-4-oxooxolan-2-yl]-[1,3]thiazolo[4,5-d]pyrimidin-2-one
CID 160876220
[[5-(6-aminopurin-9-yl)-4-chlorooxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123625200

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
The IUPAC name of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate (CID 139493633) is [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate.
What is the SMILES notation for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
The canonical SMILES for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate is Cn1cnc2c(ncn2[C@@H]2C[C@H](OP(O)(O)=S)CC2OP(=O)(O)OC[C@@H]2C[C@@H](F)[C@H](n3cnc4c(N)ncnc43)O2)c1=O.
What is the InChIKey of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
The InChIKey is OAGLXRVWDBDCRT-UJUCIVAESA-N. The full InChI is InChI=1S/C21H26FN9O9P2S/c1-29-7-28-19-16(20(29)32)27-8-30(19)13-3-10(39-42(35,36)43)4-14(13)40-41(33,34)37-5-11-2-12(22)21(38-11)31-9-26-15-17(23)24-6-25-18(15)31/h6-14,21H,2-5H2,1H3,(H,33,34)(H2,23,24,25)(H2,35,36,43)/t10-,11-,12+,13+,14?,21+/m0/s1.
What are the key properties of [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate?
[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate has a molecular weight of 661.51 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methyl [(2R,4S)-4-dihydroxyphosphinothioyloxy-2-(1-methyl-6-oxopurin-9-yl)cyclopentyl] hydrogen phosphate is sourced from PubChem (CID 139493633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).