[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate

C17H28N5O6P — CID 176592697

IUPAC[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1C(C)(C)C
InChIInChI=1S/C17H28N5O6P/c1-9(2)28-29(24,25)26-6-10-11(17(3,4)5)13(23)16(27-10)22-8-21-12-14(18)19-7-20-15(12)22/h7-11,13,16,23H,6H2,1-5H3,(H,24,25)(H2,18,19,20)
InChIKeyQAGKJHWJVIULAD-UHFFFAOYSA-N
MW429.41 g/mol
LogP1.87
Rot. Bonds6

About [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate

[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (PubChem CID 176592697) has the molecular formula C17H28N5O6P and a molecular weight of 429.41 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
PubChem CID176592697
Molecular FormulaC17H28N5O6P
Molecular Weight429.41 g/mol
Exact Mass429.18
IUPAC Name[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
SMILESCC(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1C(C)(C)C
InChIInChI=1S/C17H28N5O6P/c1-9(2)28-29(24,25)26-6-10-11(17(3,4)5)13(23)16(27-10)22-8-21-12-14(18)19-7-20-15(12)22/h7-11,13,16,23H,6H2,1-5H3,(H,24,25)(H2,18,19,20)
InChIKeyQAGKJHWJVIULAD-UHFFFAOYSA-N
XLogP1.87
TPSA154.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 176592701
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 10651235
CID 172640163
CID 172640163
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
[(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 54403854
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 100983429
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[[(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
[[(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,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

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The IUPAC name of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate (CID 176592697) is [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is CC(C)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1C(C)(C)C.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
The InChIKey is QAGKJHWJVIULAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N5O6P/c1-9(2)28-29(24,25)26-6-10-11(17(3,4)5)13(23)16(27-10)22-8-21-12-14(18)19-7-20-15(12)22/h7-11,13,16,23H,6H2,1-5H3,(H,24,25)(H2,18,19,20).
What are the key properties of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate?
[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate has a molecular weight of 429.41 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate is sourced from PubChem (CID 176592697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).