[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C17H31N6O13P3 — CID 154589639

IUPAC[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O
InChIInChI=1S/C17H31N6O13P3/c1-18-6-4-2-3-5-7-19-15-12-16(21-9-20-15)23(10-22-12)17-14(25)13(24)11(34-17)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h9-11,13-14,17-18,24-25H,2-8H2,1H3,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t11-,13+,14?,17-/m1/s1
InChIKeySILUSMUSOMUPTN-NUKIEUHSSA-N
MW620.39 g/mol
LogP-0.02
Rot. Bonds16

About [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 154589639) has the molecular formula C17H31N6O13P3 and a molecular weight of 620.39 g/mol. Its IUPAC name is [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID154589639
Molecular FormulaC17H31N6O13P3
Molecular Weight620.39 g/mol
Exact Mass620.12
IUPAC Name[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCNCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O
InChIInChI=1S/C17H31N6O13P3/c1-18-6-4-2-3-5-7-19-15-12-16(21-9-20-15)23(10-22-12)17-14(25)13(24)11(34-17)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h9-11,13-14,17-18,24-25H,2-8H2,1H3,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t11-,13+,14?,17-/m1/s1
InChIKeySILUSMUSOMUPTN-NUKIEUHSSA-N
XLogP-0.02
TPSA277.17 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.39
LogP ≤ 5-0.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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

[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
[(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,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23279502
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286
[[(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,4S,5R)-3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[6-(methylamino)hexoxy]phosphoryl] hydrogen phosphate
CID 154589591
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 23724748
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 10919227
[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-[6-(methylamino)hexyl]phosphonamidic acid
CID 176826330
[(2R,3S,4R,5R)-5-[6-(6-azidohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171107856

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 154589639) is [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CNCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](O)C1O.
What is the InChIKey of [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is SILUSMUSOMUPTN-NUKIEUHSSA-N. The full InChI is InChI=1S/C17H31N6O13P3/c1-18-6-4-2-3-5-7-19-15-12-16(21-9-20-15)23(10-22-12)17-14(25)13(24)11(34-17)8-33-38(29,30)36-39(31,32)35-37(26,27)28/h9-11,13-14,17-18,24-25H,2-8H2,1H3,(H,29,30)(H,31,32)(H,19,20,21)(H2,26,27,28)/t11-,13+,14?,17-/m1/s1.
What are the key properties of [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 620.39 g/mol, XLogP of -0.02, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 154589639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).