(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol

C27H23N5O4 — CID 89211978

IUPAC(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccc5ccc6cccc7ccc4c5c67)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C27H23N5O4/c33-11-19-23(34)24(35)27(36-19)32-13-31-22-25(29-12-30-26(22)32)28-10-17-7-6-16-5-4-14-2-1-3-15-8-9-18(17)21(16)20(14)15/h1-9,12-13,19,23-24,27,33-35H,10-11H2,(H,28,29,30)/t19-,23+,24?,27-/m1/s1
InChIKeyRLTHPBOMZZRVCC-NNIHLSNOSA-N
MW481.51 g/mol
LogP2.95
Rot. Bonds5

About (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol

(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol (PubChem CID 89211978) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
PubChem CID89211978
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCc4ccc5ccc6cccc7ccc4c5c67)ncnc32)C(O)[C@H]1O
InChIInChI=1S/C27H23N5O4/c33-11-19-23(34)24(35)27(36-19)32-13-31-22-25(29-12-30-26(22)32)28-10-17-7-6-16-5-4-14-2-1-3-15-8-9-18(17)21(16)20(14)15/h1-9,12-13,19,23-24,27,33-35H,10-11H2,(H,28,29,30)/t19-,23+,24?,27-/m1/s1
InChIKeyRLTHPBOMZZRVCC-NNIHLSNOSA-N
XLogP2.95
TPSA125.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
4-[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]methyl]benzene-1,2,3-triol
CID 87135808
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
(2R,3S,4S,5R)-2-[6-[(2,4-dihydroxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397952
(2R,3R,4S,5R)-2-[6-[(2,4-difluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10046077
(3R,4S,5R)-2-[6-[(3-amino-2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754867
(2R,3S,4S,5R)-2-[6-[(3-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121397953
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399345
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 10407877
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-[(3-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 169447226
(3S,4S,5R)-2-[6-[(3-fluorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121399343

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol (CID 89211978) is (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc5ccc6cccc7ccc4c5c67)ncnc32)C(O)[C@H]1O.
What is the InChIKey of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
The InChIKey is RLTHPBOMZZRVCC-NNIHLSNOSA-N. The full InChI is InChI=1S/C27H23N5O4/c33-11-19-23(34)24(35)27(36-19)32-13-31-22-25(29-12-30-26(22)32)28-10-17-7-6-16-5-4-14-2-1-3-15-8-9-18(17)21(16)20(14)15/h1-9,12-13,19,23-24,27,33-35H,10-11H2,(H,28,29,30)/t19-,23+,24?,27-/m1/s1.
What are the key properties of (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol?
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol has a molecular weight of 481.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5R)-2-(hydroxymethyl)-5-[6-(pyren-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 89211978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).