(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol

C20H23N5O5 — CID 70490672

IUPAC(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O5/c1-29-11-3-4-12-10(6-11)2-5-13(12)24-18-15-19(22-8-21-18)25(9-23-15)20-17(28)16(27)14(7-26)30-20/h3-4,6,8-9,13-14,16-17,20,26-28H,2,5,7H2,1H3,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1
InChIKeyITGWXDBMFNCXMU-UEXBNONGSA-N
MW413.43 g/mol
LogP0.55
Rot. Bonds5

About (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 70490672) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol
PubChem CID70490672
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol
SMILESCOc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O5/c1-29-11-3-4-12-10(6-11)2-5-13(12)24-18-15-19(22-8-21-18)25(9-23-15)20-17(28)16(27)14(7-26)30-20/h3-4,6,8-9,13-14,16-17,20,26-28H,2,5,7H2,1H3,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1
InChIKeyITGWXDBMFNCXMU-UEXBNONGSA-N
XLogP0.55
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-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,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol (CID 70490672) is (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol is COc1ccc2c(c1)CCC2Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is ITGWXDBMFNCXMU-UEXBNONGSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-29-11-3-4-12-10(6-11)2-5-13(12)24-18-15-19(22-8-21-18)25(9-23-15)20-17(28)16(27)14(7-26)30-20/h3-4,6,8-9,13-14,16-17,20,26-28H,2,5,7H2,1H3,(H,21,22,24)/t13?,14-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 413.43 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-methoxy-2,3-dihydro-1H-inden-1-yl)amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 70490672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).