ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate

C20H28N6O7S — CID 10141539

About ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate

ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate (PubChem CID 10141539) has the molecular formula C20H28N6O7S and a molecular weight of 496.55 g/mol. Its IUPAC name is ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate
• PubChem CID: 10141539
• Molecular Formula: C20H28N6O7S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.17
• IUPAC Name: ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate
• SMILES: CCOC(=O)CCNC(=S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)[C@@H]1O
• InChI: InChI=1S/C20H28N6O7S/c1-2-31-13(27)3-5-21-20(34)32-8-12-15(28)16(29)19(33-12)26-10-24-14-17(22-9-23-18(14)26)25-11-4-6-30-7-11/h9-12,15-16,19,28-29H,2-8H2,1H3,(H,21,34)(H,22,23,25)/t11?,12-,15-,16?,19?/m1/s1
• InChIKey: QFFVCSDQPMYNKY-MEMGVEGOSA-N
• XLogP: -0.51
• TPSA: 162.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate?

The IUPAC name of ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate (CID 10141539) is ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate.

What is the SMILES notation for ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate?

The canonical SMILES for ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate is CCOC(=O)CCNC(=S)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)[C@@H]1O.

What is the InChIKey of ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate?

The InChIKey is QFFVCSDQPMYNKY-MEMGVEGOSA-N. The full InChI is InChI=1S/C20H28N6O7S/c1-2-31-13(27)3-5-21-20(34)32-8-12-15(28)16(29)19(33-12)26-10-24-14-17(22-9-23-18(14)26)25-11-4-6-30-7-11/h9-12,15-16,19,28-29H,2-8H2,1H3,(H,21,34)(H,22,23,25)/t11?,12-,15-,16?,19?/m1/s1.

What are the key properties of ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate?

ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate has a molecular weight of 496.55 g/mol, XLogP of -0.51, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(2R,3S)-3,4-dihydroxy-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolan-2-yl]methoxycarbothioylamino]propanoate is sourced from PubChem (CID 10141539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).