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

C14H22N5O6P — CID 176592701

IUPAC[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)(C)C1C(COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C14H22N5O6P/c1-14(2,3)8-7(4-24-26(21,22)23)25-13(10(8)20)19-6-18-9-11(15)16-5-17-12(9)19/h5-8,10,13,20H,4H2,1-3H3,(H2,15,16,17)(H2,21,22,23)
InChIKeyQJLQVLJZMGXEFO-UHFFFAOYSA-N
MW387.33 g/mol
LogP0.44
Rot. Bonds4

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

[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 176592701) has the molecular formula C14H22N5O6P and a molecular weight of 387.33 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID176592701
Molecular FormulaC14H22N5O6P
Molecular Weight387.33 g/mol
Exact Mass387.13
IUPAC Name[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCC(C)(C)C1C(COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C14H22N5O6P/c1-14(2,3)8-7(4-24-26(21,22)23)25-13(10(8)20)19-6-18-9-11(15)16-5-17-12(9)19/h5-8,10,13,20H,4H2,1-3H3,(H2,15,16,17)(H2,21,22,23)
InChIKeyQJLQVLJZMGXEFO-UHFFFAOYSA-N
XLogP0.44
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 propan-2-yl hydrogen phosphate
CID 176592697
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl dihydrogen phosphate
CID 172638487
CID 87536739
CID 87536739
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] ethyl hydrogen phosphate
CID 102511265
[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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 176592701) is [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is CC(C)(C)C1C(COP(=O)(O)O)OC(n2cnc3c(N)ncnc32)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is QJLQVLJZMGXEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N5O6P/c1-14(2,3)8-7(4-24-26(21,22)23)25-13(10(8)20)19-6-18-9-11(15)16-5-17-12(9)19/h5-8,10,13,20H,4H2,1-3H3,(H2,15,16,17)(H2,21,22,23).
What are the key properties of [5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[5-(6-aminopurin-9-yl)-3-tert-butyl-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 387.33 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 9 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 dihydrogen phosphate is sourced from PubChem (CID 176592701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).