[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate

C13H20N5O7P — CID 3323164

IUPAC[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)
InChIKeyXAMXMSZRQHPMRX-UHFFFAOYSA-N
MW389.31 g/mol
LogP-0.43
Rot. Bonds7

About [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate

[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate (PubChem CID 3323164) has the molecular formula C13H20N5O7P and a molecular weight of 389.31 g/mol. Its IUPAC name is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate.

Molecular Properties

Compound Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
PubChem CID3323164
Molecular FormulaC13H20N5O7P
Molecular Weight389.31 g/mol
Exact Mass389.11
IUPAC Name[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
SMILESCCCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChIInChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)
InChIKeyXAMXMSZRQHPMRX-UHFFFAOYSA-N
XLogP-0.43
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.31
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
CID 172640163
CID 172640163
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
CID 87347038
[[(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,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
ADP monopotassium
CID 86670883
[[(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 131877550
CID 131877550
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-butylphosphinic acid
CID 18657710

Frequently Asked Questions

What is the IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate?
The IUPAC name of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate (CID 3323164) is [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate.
What is the SMILES notation for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate?
The canonical SMILES for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate is CCCOP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.
What is the InChIKey of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate?
The InChIKey is XAMXMSZRQHPMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16).
What are the key properties of [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate?
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate has a molecular weight of 389.31 g/mol, XLogP of -0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate is sourced from PubChem (CID 3323164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).