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

C21H25N5O6 — CID 70491626

IUPAC(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C21H25N5O6/c1-30-13-5-10-3-12(4-11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t15-,17-,18-,21-/m1/s1
InChIKeyPILRJYSWCIRUKA-QTQZEZTPSA-N
MW443.46 g/mol
LogP0.03
Rot. Bonds6

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

(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 70491626) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID70491626
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIInChI=1S/C21H25N5O6/c1-30-13-5-10-3-12(4-11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t15-,17-,18-,21-/m1/s1
InChIKeyPILRJYSWCIRUKA-QTQZEZTPSA-N
XLogP0.03
TPSA144.01 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.46
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-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-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 70491626) is (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc2c(cc1OC)CC(Nc1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is PILRJYSWCIRUKA-QTQZEZTPSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-30-13-5-10-3-12(4-11(10)6-14(13)31-2)25-19-16-20(23-8-22-19)26(9-24-16)21-18(29)17(28)15(7-27)32-21/h5-6,8-9,12,15,17-18,21,27-29H,3-4,7H2,1-2H3,(H,22,23,25)/t15-,17-,18-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 443.46 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 70491626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).