[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate (PubChem CID 126564251) has the molecular formula C14H22N5O14P3 and a molecular weight of 577.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate.

Molecular Properties

Compound Name	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate
PubChem CID	126564251
Molecular Formula	C14H22N5O14P3
Molecular Weight	577.27 g/mol
Exact Mass	577.04
IUPAC Name	[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate
SMILES	CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI	InChI=1S/C14H22N5O14P3/c1-2-3-8(20)29-4-7-11(31-35(25,26)33-36(27,28)32-34(22,23)24)10(21)14(30-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21H,2-4H2,1H3,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24)/t7-,10-,11-,14-/m1/s1
InChIKey	HMUBJGREWXPGOT-FRJWGUMJSA-N
XLogP	-0.28
TPSA	285.20 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	11
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.27
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate (CID 126564251) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate?

The InChIKey is HMUBJGREWXPGOT-FRJWGUMJSA-N. The full InChI is InChI=1S/C14H22N5O14P3/c1-2-3-8(20)29-4-7-11(31-35(25,26)33-36(27,28)32-34(22,23)24)10(21)14(30-7)19-6-18-9-12(15)16-5-17-13(9)19/h5-7,10-11,14,21H,2-4H2,1H3,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24)/t7-,10-,11-,14-/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate?

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate has a molecular weight of 577.27 g/mol, XLogP of -0.28, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]methyl butanoate is sourced from PubChem (CID 126564251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).