[(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol

C18H31N6O7P — CID 138857899

About [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol

[(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol (PubChem CID 138857899) has the molecular formula C18H31N6O7P and a molecular weight of 474.46 g/mol. Its IUPAC name is [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol.

Molecular Properties

• Compound Name: [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol
• PubChem CID: 138857899
• Molecular Formula: C18H31N6O7P
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.20
• IUPAC Name: [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol
• SMILES: CC(C)OP(=O)(O)OC[C@@H]1CC[C@H](N)O1.C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
• InChI: InChI=1S/C10H13N5O2.C8H18NO5P/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15;1-6(2)14-15(10,11)12-5-7-3-4-8(9)13-7/h3-7,16H,2H2,1H3,(H2,11,12,13);6-8H,3-5,9H2,1-2H3,(H,10,11)/t5-,6+,7-;7-,8+/m10/s1
• InChIKey: UENVDZAMCXYCIW-DRJWCTKSSA-N
• XLogP: 1.07
• TPSA: 190.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol?

The IUPAC name of [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol (CID 138857899) is [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol.

What is the SMILES notation for [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol?

The canonical SMILES for [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol is CC(C)OP(=O)(O)OC[C@@H]1CC[C@H](N)O1.C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O.

What is the InChIKey of [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol?

The InChIKey is UENVDZAMCXYCIW-DRJWCTKSSA-N. The full InChI is InChI=1S/C10H13N5O2.C8H18NO5P/c1-5-6(16)2-7(17-5)15-4-14-8-9(11)12-3-13-10(8)15;1-6(2)14-15(10,11)12-5-7-3-4-8(9)13-7/h3-7,16H,2H2,1H3,(H2,11,12,13);6-8H,3-5,9H2,1-2H3,(H,10,11)/t5-,6+,7-;7-,8+/m10/s1.

What are the key properties of [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol?

[(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol has a molecular weight of 474.46 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-aminooxolan-2-yl]methyl propan-2-yl hydrogen phosphate;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-ol is sourced from PubChem (CID 138857899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).