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

C25H30N8O5 — CID 175783854

IUPACbis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=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
InChIInChI=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
InChIKeyXSPFWHNSODERRV-WCVJEAGWSA-N
MW522.57 g/mol
LogP1.36
Rot. Bonds8

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 Namebis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID175783854
Molecular FormulaC25H30N8O5
Molecular Weight522.57 g/mol
Exact Mass522.23
IUPAC Namebis[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESO=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
InChIInChI=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
InChIKeyXSPFWHNSODERRV-WCVJEAGWSA-N
XLogP1.36
TPSA183.19 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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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).