Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C₂₅H₃₀N₈O₅ — CID 175783854

About Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 175783854) has the molecular formula C₂₅H₃₀N₈O₅ and a molecular weight of 522.57 g/mol. Its IUPAC name is bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 175783854
• Molecular Formula: C₂₅H₃₀N₈O₅
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.23
• IUPAC Name: bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: O=C(c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
• InChI: InChI=1S/C25H30N8O5/c34-7-15-3-1-13(9-37-15)32-24-19-17(5-26-22(19)28-11-30-24)21(36)18-6-27-23-20(18)25(31-12-29-23)33-14-2-4-16(8-35)38-10-14/h5-6,11-16,34-35H,1-4,7-10H2,(H2,26,28,30,32)(H2,27,29,31,33)/t13-,14-,15+,16+/m1/s1
• InChIKey: XSPFWHNSODERRV-WCVJEAGWSA-N
• XLogP: 1.36
• TPSA: 183.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 175783854) is bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is O=C(c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.

What is the InChIKey of Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is XSPFWHNSODERRV-WCVJEAGWSA-N. The full InChI is InChI=1S/C25H30N8O5/c34-7-15-3-1-13(9-37-15)32-24-19-17(5-26-22(19)28-11-30-24)21(36)18-6-27-23-20(18)25(31-12-29-23)33-14-2-4-16(8-35)38-10-14/h5-6,11-16,34-35H,1-4,7-10H2,(H2,26,28,30,32)(H2,27,29,31,33)/t13-,14-,15+,16+/m1/s1.

What are the key properties of Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 522.57 g/mol, XLogP of 1.36, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Bis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 175783854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175783854 — identifiers, structure, computed properties (public domain)

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