[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H27IN7O14P3 — CID 118718991

IUPAC[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1nc(NCCCCNC(=O)CI)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H27IN7O14P3/c17-5-9(25)19-3-1-2-4-20-16-23-10-13(18)21-7-22-14(10)24(16)15-12(27)11(26)8(36-15)6-35-40(31,32)38-41(33,34)37-39(28,29)30/h7-8,11-12,15,26-27H,1-6H2,(H,19,25)(H,20,23)(H,31,32)(H,33,34)(H2,18,21,22)(H2,28,29,30)/t8-,11-,12-,15-/m1/s1
InChIKeyRYULCWWGYGDIKM-PMXXHBEXSA-N
MW761.25 g/mol
LogP-0.89
Rot. Bonds15

About [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118718991) has the molecular formula C16H27IN7O14P3 and a molecular weight of 761.25 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID118718991
Molecular FormulaC16H27IN7O14P3
Molecular Weight761.25 g/mol
Exact Mass760.99
IUPAC Name[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1ncnc2c1nc(NCCCCNC(=O)CI)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H27IN7O14P3/c17-5-9(25)19-3-1-2-4-20-16-23-10-13(18)21-7-22-14(10)24(16)15-12(27)11(26)8(36-15)6-35-40(31,32)38-41(33,34)37-39(28,29)30/h7-8,11-12,15,26-27H,1-6H2,(H,19,25)(H,20,23)(H,31,32)(H,33,34)(H2,18,21,22)(H2,28,29,30)/t8-,11-,12-,15-/m1/s1
InChIKeyRYULCWWGYGDIKM-PMXXHBEXSA-N
XLogP-0.89
TPSA320.26 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.25
LogP ≤ 5-0.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46876154
[(2R,3S,4R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 12797871
[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065510
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[(2-iodoacetyl)amino]hexylamino]purin-9-yl]oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680269
[[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
CID 46876560
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[6-[7-[(2-iodoacetyl)amino]heptanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718977
[[(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-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 46873840
ATP (magnesium)
CID 171714189
[[(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-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118718991) is [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1ncnc2c1nc(NCCCCNC(=O)CI)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is RYULCWWGYGDIKM-PMXXHBEXSA-N. The full InChI is InChI=1S/C16H27IN7O14P3/c17-5-9(25)19-3-1-2-4-20-16-23-10-13(18)21-7-22-14(10)24(16)15-12(27)11(26)8(36-15)6-35-40(31,32)38-41(33,34)37-39(28,29)30/h7-8,11-12,15,26-27H,1-6H2,(H,19,25)(H,20,23)(H,31,32)(H,33,34)(H2,18,21,22)(H2,28,29,30)/t8-,11-,12-,15-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 761.25 g/mol, XLogP of -0.89, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118718991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).