(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C25H26N8O8 — CID 44627484

IUPAC(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4cnn(-c5ncnc6c5ccn6[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H26N8O8/c34-7-14-17(36)19(38)24(40-14)31-3-1-12-16(26-9-27-21(12)31)11-5-30-33(6-11)23-13-2-4-32(22(13)28-10-29-23)25-20(39)18(37)15(8-35)41-25/h1-6,9-10,14-15,17-20,24-25,34-39H,7-8H2/t14-,15-,17-,18-,19-,20-,24-,25-/m1/s1
InChIKeyBEXJLYAHDVIESI-BDHCSODNSA-N
MW566.53 g/mol
LogP-1.75
Rot. Bonds6

About (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 44627484) has the molecular formula C25H26N8O8 and a molecular weight of 566.53 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID44627484
Molecular FormulaC25H26N8O8
Molecular Weight566.53 g/mol
Exact Mass566.19
IUPAC Name(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2ccc3c(-c4cnn(-c5ncnc6c5ccn6[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C25H26N8O8/c34-7-14-17(36)19(38)24(40-14)31-3-1-12-16(26-9-27-21(12)31)11-5-30-33(6-11)23-13-2-4-32(22(13)28-10-29-23)25-20(39)18(37)15(8-35)41-25/h1-6,9-10,14-15,17-20,24-25,34-39H,7-8H2/t14-,15-,17-,18-,19-,20-,24-,25-/m1/s1
InChIKeyBEXJLYAHDVIESI-BDHCSODNSA-N
XLogP-1.75
TPSA219.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.53
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 44627484) is (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2ccc3c(-c4cnn(-c5ncnc6c5ccn6[C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is BEXJLYAHDVIESI-BDHCSODNSA-N. The full InChI is InChI=1S/C25H26N8O8/c34-7-14-17(36)19(38)24(40-14)31-3-1-12-16(26-9-27-21(12)31)11-5-30-33(6-11)23-13-2-4-32(22(13)28-10-29-23)25-20(39)18(37)15(8-35)41-25/h1-6,9-10,14-15,17-20,24-25,34-39H,7-8H2/t14-,15-,17-,18-,19-,20-,24-,25-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 566.53 g/mol, XLogP of -1.75, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[4-[4-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 44627484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).