(2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H23N5O5 — CID 14348704

IUPAC(2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC4(O)CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H23N5O5/c26-7-13-15(27)16(28)19(30-13)25-10-24-14-17(22-9-23-18(14)25)21-8-20(29)6-5-11-3-1-2-4-12(11)20/h1-4,9-10,13,15-16,19,26-29H,5-8H2,(H,21,22,23)/t13-,15-,16-,19-,20?/m1/s1
InChIKeyGCUDUXZVTHJHDZ-DBGWDLSPSA-N
MW413.43 g/mol
LogP-0.32
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 14348704) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID14348704
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Name(2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCC4(O)CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H23N5O5/c26-7-13-15(27)16(28)19(30-13)25-10-24-14-17(22-9-23-18(14)25)21-8-20(29)6-5-11-3-1-2-4-12(11)20/h1-4,9-10,13,15-16,19,26-29H,5-8H2,(H,21,22,23)/t13-,15-,16-,19-,20?/m1/s1
InChIKeyGCUDUXZVTHJHDZ-DBGWDLSPSA-N
XLogP-0.32
TPSA145.78 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 14348704) is (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCC4(O)CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GCUDUXZVTHJHDZ-DBGWDLSPSA-N. The full InChI is InChI=1S/C20H23N5O5/c26-7-13-15(27)16(28)19(30-13)25-10-24-14-17(22-9-23-18(14)25)21-8-20(29)6-5-11-3-1-2-4-12(11)20/h1-4,9-10,13,15-16,19,26-29H,5-8H2,(H,21,22,23)/t13-,15-,16-,19-,20?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 413.43 g/mol, XLogP of -0.32, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(1-hydroxy-2,3-dihydroinden-1-yl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 14348704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).