(E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene

C27H49N5O5 — CID 143180651

About (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene

(E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene (PubChem CID 143180651) has the molecular formula C27H49N5O5 and a molecular weight of 523.72 g/mol. Its IUPAC name is (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene.

Molecular Properties

• Compound Name: (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene
• PubChem CID: 143180651
• Molecular Formula: C27H49N5O5
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.37
• IUPAC Name: (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene
• SMILES: C/C=C/C.C=CC.CC.CC.CO[C@@H]1CCC[C@H]1Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C16H23N5O5.C4H8.C3H6.2C2H6/c1-25-9-4-2-3-8(9)20-14-11-15(18-6-17-14)21(7-19-11)16-13(24)12(23)10(5-22)26-16;1-3-4-2;1-3-2;2*1-2/h6-10,12-13,16,22-24H,2-5H2,1H3,(H,17,18,20);3-4H,1-2H3;3H,1H2,2H3;2*1-2H3/b;4-3+;;;/t8-,9-,10-,12-,13-,16-;;;;/m1..../s1
• InChIKey: OAXRYIHEYZCOLV-ZAPSWECRSA-N
• XLogP: 4.24
• TPSA: 134.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene?

The IUPAC name of (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene (CID 143180651) is (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene.

What is the SMILES notation for (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene?

The canonical SMILES for (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene is C/C=C/C.C=CC.CC.CC.CO[C@@H]1CCC[C@H]1Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene?

The InChIKey is OAXRYIHEYZCOLV-ZAPSWECRSA-N. The full InChI is InChI=1S/C16H23N5O5.C4H8.C3H6.2C2H6/c1-25-9-4-2-3-8(9)20-14-11-15(18-6-17-14)21(7-19-11)16-13(24)12(23)10(5-22)26-16;1-3-4-2;1-3-2;2*1-2/h6-10,12-13,16,22-24H,2-5H2,1H3,(H,17,18,20);3-4H,1-2H3;3H,1H2,2H3;2*1-2H3/b;4-3+;;;/t8-,9-,10-,12-,13-,16-;;;;/m1..../s1.

What are the key properties of (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene?

(E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene has a molecular weight of 523.72 g/mol, XLogP of 4.24, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-ene;ethane;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1R,2R)-2-methoxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol;prop-1-ene is sourced from PubChem (CID 143180651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).