[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate

C17H28N5O15P3 — CID 90345686

IUPAC[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate
SMILESCC1CC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C17H28N5O15P3/c1-7-2-8(12(24)11(7)23)3-33-39(29,30)37-40(31,32)34-4-9-14(36-38(26,27)28)13(25)17(35-9)22-6-21-10-15(18)19-5-20-16(10)22/h5-9,11-14,17,23-25H,2-4H2,1H3,(H,29,30)(H,31,32)(H2,18,19,20)(H2,26,27,28)
InChIKeyNFQLIHOGPIDKJJ-UHFFFAOYSA-N
MW635.35 g/mol
LogP-1.23
Rot. Bonds11

About [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate

[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate (PubChem CID 90345686) has the molecular formula C17H28N5O15P3 and a molecular weight of 635.35 g/mol. Its IUPAC name is [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate.

Molecular Properties

Compound Name[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate
PubChem CID90345686
Molecular FormulaC17H28N5O15P3
Molecular Weight635.35 g/mol
Exact Mass635.08
IUPAC Name[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate
SMILESCC1CC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)C(O)C1O
InChIInChI=1S/C17H28N5O15P3/c1-7-2-8(12(24)11(7)23)3-33-39(29,30)37-40(31,32)34-4-9-14(36-38(26,27)28)13(25)17(35-9)22-6-21-10-15(18)19-5-20-16(10)22/h5-9,11-14,17,23-25H,2-4H2,1H3,(H,29,30)(H,31,32)(H2,18,19,20)(H2,26,27,28)
InChIKeyNFQLIHOGPIDKJJ-UHFFFAOYSA-N
XLogP-1.23
TPSA308.59 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.35
LogP ≤ 5-1.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 70794656
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-diphosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174305704
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
[[(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
[[(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
[[(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
CID 172640163
CID 172640163
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
ATP (magnesium)
CID 171714189
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300

Frequently Asked Questions

What is the IUPAC name of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate?
The IUPAC name of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate (CID 90345686) is [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate.
What is the SMILES notation for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate?
The canonical SMILES for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate is CC1CC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O)C2OP(=O)(O)O)C(O)C1O.
What is the InChIKey of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate?
The InChIKey is NFQLIHOGPIDKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O15P3/c1-7-2-8(12(24)11(7)23)3-33-39(29,30)37-40(31,32)34-4-9-14(36-38(26,27)28)13(25)17(35-9)22-6-21-10-15(18)19-5-20-16(10)22/h5-9,11-14,17,23-25H,2-4H2,1H3,(H,29,30)(H,31,32)(H2,18,19,20)(H2,26,27,28).
What are the key properties of [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate?
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate has a molecular weight of 635.35 g/mol, XLogP of -1.23, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2,3-dihydroxy-4-methylcyclopentyl)methyl hydrogen phosphate is sourced from PubChem (CID 90345686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).