2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate

C23H29N5O10S — CID 67780633

About 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate

2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate (PubChem CID 67780633) has the molecular formula C23H29N5O10S and a molecular weight of 567.58 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate.

Molecular Properties

• Compound Name: 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate
• PubChem CID: 67780633
• Molecular Formula: C23H29N5O10S
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.16
• IUPAC Name: 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate
• SMILES: Nc1ncnc2c1nc(SCC(O)COc1ccc(C(=O)OCC(O)CO)cc1)n2[C@@H]1O[C@H](CO)C(O)C1O
• InChI: InChI=1S/C23H29N5O10S/c24-19-16-20(26-10-25-19)28(21-18(34)17(33)15(6-30)38-21)23(27-16)39-9-13(32)8-36-14-3-1-11(2-4-14)22(35)37-7-12(31)5-29/h1-4,10,12-13,15,17-18,21,29-34H,5-9H2,(H2,24,25,26)/t12?,13?,15-,17?,18?,21-/m1/s1
• InChIKey: VHEGPNSWRFJHTM-WWZQUFADSA-N
• XLogP: -1.94
• TPSA: 235.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	-1.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The IUPAC name of 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate (CID 67780633) is 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate.

What is the SMILES notation for 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The canonical SMILES for 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate is Nc1ncnc2c1nc(SCC(O)COc1ccc(C(=O)OCC(O)CO)cc1)n2[C@@H]1O[C@H](CO)C(O)C1O.

What is the InChIKey of 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The InChIKey is VHEGPNSWRFJHTM-WWZQUFADSA-N. The full InChI is InChI=1S/C23H29N5O10S/c24-19-16-20(26-10-25-19)28(21-18(34)17(33)15(6-30)38-21)23(27-16)39-9-13(32)8-36-14-3-1-11(2-4-14)22(35)37-7-12(31)5-29/h1-4,10,12-13,15,17-18,21,29-34H,5-9H2,(H2,24,25,26)/t12?,13?,15-,17?,18?,21-/m1/s1.

What are the key properties of 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate has a molecular weight of 567.58 g/mol, XLogP of -1.94, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxypropyl 4-[3-[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 67780633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).