[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate

C16H25N5O16P2 — CID 138454236

IUPAC[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILESC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(O)O
InChIInChI=1S/C16H25N5O16P2/c1-4-16(27,28)10(25)9(24)14(34-4)36-39(31,32)37-38(29,30)33-2-5-7(22)8(23)13(35-5)21-3-18-6-11(21)19-15(17)20-12(6)26/h3-5,7-10,13-14,22-25,27-28H,2H2,1H3,(H,29,30)(H,31,32)(H3,17,19,20,26)/t4-,5+,7+,8+,9+,10-,13-,14+/m1/s1
InChIKeySLGHJCPOACKKER-HVFDAJKJSA-N
MW605.34 g/mol
LogP-4.28
Rot. Bonds8

About [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate

[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate (PubChem CID 138454236) has the molecular formula C16H25N5O16P2 and a molecular weight of 605.34 g/mol. Its IUPAC name is [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate
PubChem CID138454236
Molecular FormulaC16H25N5O16P2
Molecular Weight605.34 g/mol
Exact Mass605.08
IUPAC Name[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILESC[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(O)O
InChIInChI=1S/C16H25N5O16P2/c1-4-16(27,28)10(25)9(24)14(34-4)36-39(31,32)37-38(29,30)33-2-5-7(22)8(23)13(35-5)21-3-18-6-11(21)19-15(17)20-12(6)26/h3-5,7-10,13-14,22-25,27-28H,2H2,1H3,(H,29,30)(H,31,32)(H3,17,19,20,26)/t4-,5+,7+,8+,9+,10-,13-,14+/m1/s1
InChIKeySLGHJCPOACKKER-HVFDAJKJSA-N
XLogP-4.28
TPSA331.72 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.34
LogP ≤ 5-4.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 137286751
[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 135442158
[[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
CID 137105977
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 135398627
CID 137205865
CID 137205865
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 136596521
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 162290140
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 136663988

Frequently Asked Questions

What is the IUPAC name of [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate?
The IUPAC name of [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate (CID 138454236) is [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate.
What is the SMILES notation for [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate?
The canonical SMILES for [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate is C[C@H]1O[C@@H](OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)C1(O)O.
What is the InChIKey of [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate?
The InChIKey is SLGHJCPOACKKER-HVFDAJKJSA-N. The full InChI is InChI=1S/C16H25N5O16P2/c1-4-16(27,28)10(25)9(24)14(34-4)36-39(31,32)37-38(29,30)33-2-5-7(22)8(23)13(35-5)21-3-18-6-11(21)19-15(17)20-12(6)26/h3-5,7-10,13-14,22-25,27-28H,2H2,1H3,(H,29,30)(H,31,32)(H3,17,19,20,26)/t4-,5+,7+,8+,9+,10-,13-,14+/m1/s1.
What are the key properties of [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate?
[[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate has a molecular weight of 605.34 g/mol, XLogP of -4.28, 8 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4R,6R)-3,4,5,5-tetrahydroxy-6-methyloxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 138454236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).