(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

C23H25N7O4S — CID 18725648

IUPAC(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(-c6cccs6)cn5)C4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H25N7O4S/c31-10-15-19(32)20(33)23(34-15)30-12-27-18-21(25-11-26-22(18)30)28-14-5-6-29(9-14)17-4-3-13(8-24-17)16-2-1-7-35-16/h1-4,7-8,11-12,14-15,19-20,23,31-33H,5-6,9-10H2,(H,25,26,28)/t14-,15+,19-,20-,23+/m0/s1
InChIKeyQIIULVFJOLPSEE-RVEDKHALSA-N
MW495.57 g/mol
LogP1.25
Rot. Bonds6

About (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 18725648) has the molecular formula C23H25N7O4S and a molecular weight of 495.57 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID18725648
Molecular FormulaC23H25N7O4S
Molecular Weight495.57 g/mol
Exact Mass495.17
IUPAC Name(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(-c6cccs6)cn5)C4)ncnc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H25N7O4S/c31-10-15-19(32)20(33)23(34-15)30-12-27-18-21(25-11-26-22(18)30)28-14-5-6-29(9-14)17-4-3-13(8-24-17)16-2-1-7-35-16/h1-4,7-8,11-12,14-15,19-20,23,31-33H,5-6,9-10H2,(H,25,26,28)/t14-,15+,19-,20-,23+/m0/s1
InChIKeyQIIULVFJOLPSEE-RVEDKHALSA-N
XLogP1.25
TPSA141.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol (CID 18725648) is (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCN(c5ccc(-c6cccs6)cn5)C4)ncnc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is QIIULVFJOLPSEE-RVEDKHALSA-N. The full InChI is InChI=1S/C23H25N7O4S/c31-10-15-19(32)20(33)23(34-15)30-12-27-18-21(25-11-26-22(18)30)28-14-5-6-29(9-14)17-4-3-13(8-24-17)16-2-1-7-35-16/h1-4,7-8,11-12,14-15,19-20,23,31-33H,5-6,9-10H2,(H,25,26,28)/t14-,15+,19-,20-,23+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 495.57 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[[(3S)-1-(5-thiophen-2-yl-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 18725648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).