[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C12H19N5O10P2S — CID 46873840

IUPAC[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N5O10P2S/c1-2-30-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(26-11)3-25-29(23,24)27-28(20,21)22/h4-5,7-8,11,18-19H,2-3H2,1H3,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11?/m1/s1
InChIKeyPLJDFHQFIJIWRZ-YNJARDAQSA-N
MW487.32 g/mol
LogP-0.63
Rot. Bonds8

About [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 46873840) has the molecular formula C12H19N5O10P2S and a molecular weight of 487.32 g/mol. Its IUPAC name is [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID46873840
Molecular FormulaC12H19N5O10P2S
Molecular Weight487.32 g/mol
Exact Mass487.03
IUPAC Name[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H19N5O10P2S/c1-2-30-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(26-11)3-25-29(23,24)27-28(20,21)22/h4-5,7-8,11,18-19H,2-3H2,1H3,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11?/m1/s1
InChIKeyPLJDFHQFIJIWRZ-YNJARDAQSA-N
XLogP-0.63
TPSA232.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.32
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
[[(2R,3S,4R,5R)-5-(6-amino-8-propylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90655750
[[(2R,3R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677299
[(2R,3S,4R)-5-[6-amino-8-[(4-fluorophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46873861
disodium;[(2R,3S,4R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 46876224
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
trisodium;[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 171378641
tetrasodium;[[[(2R,3S,4R,5R)-5-(6-amino-8-butylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171378640
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
ADP monopotassium
CID 86670883

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 46873840) is [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is PLJDFHQFIJIWRZ-YNJARDAQSA-N. The full InChI is InChI=1S/C12H19N5O10P2S/c1-2-30-12-16-6-9(13)14-4-15-10(6)17(12)11-8(19)7(18)5(26-11)3-25-29(23,24)27-28(20,21)22/h4-5,7-8,11,18-19H,2-3H2,1H3,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t5-,7-,8-,11?/m1/s1.
What are the key properties of [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 487.32 g/mol, XLogP of -0.63, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 46873840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).