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

C21H29N5O5 — CID 22838525

IUPAC(2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](On2cnc3c(NCC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H29N5O5/c27-7-14-16(28)17(29)20(30-14)31-26-10-25-15-18(23-9-24-19(15)26)22-8-21-4-11-1-12(5-21)3-13(2-11)6-21/h9-14,16-17,20,27-29H,1-8H2,(H,22,23,24)/t11?,12?,13?,14-,16-,17-,20+,21?/m1/s1
InChIKeyDSWLCCXGUZDHSH-KSYPQLAZSA-N
MW431.49 g/mol
LogP0.32
Rot. Bonds6

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

(2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 22838525) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID22838525
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Name(2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](On2cnc3c(NCC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H29N5O5/c27-7-14-16(28)17(29)20(30-14)31-26-10-25-15-18(23-9-24-19(15)26)22-8-21-4-11-1-12(5-21)3-13(2-11)6-21/h9-14,16-17,20,27-29H,1-8H2,(H,22,23,24)/t11?,12?,13?,14-,16-,17-,20+,21?/m1/s1
InChIKeyDSWLCCXGUZDHSH-KSYPQLAZSA-N
XLogP0.32
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R,4S,5R)-2-[6-(benzylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 102067546
[(3aS,4R,6R)-4-[6-(1-adamantylmethylamino)purin-9-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-6-yl]methanol
CID 59373252
(3R,4S,5R)-2-[6-(cyclopropylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874713
(2R,3R,4S,5R)-2-[6-(2-adamantylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54051903
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(1-phenylcyclopropyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 15611191
(2S,3S,4S,5S)-2-(6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7116197
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylsulfanylmethylamino)purin-9-yl]oxolane-3,4-diol
CID 131884012
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 56995921
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(2-methylprop-2-enylamino)purin-9-yl]oxolane-3,4-diol
CID 46874635
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
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol (CID 22838525) is (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](On2cnc3c(NCC45CC6CC(CC(C6)C4)C5)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is DSWLCCXGUZDHSH-KSYPQLAZSA-N. The full InChI is InChI=1S/C21H29N5O5/c27-7-14-16(28)17(29)20(30-14)31-26-10-25-15-18(23-9-24-19(15)26)22-8-21-4-11-1-12(5-21)3-13(2-11)6-21/h9-14,16-17,20,27-29H,1-8H2,(H,22,23,24)/t11?,12?,13?,14-,16-,17-,20+,21?/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 431.49 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[6-(1-adamantylmethylamino)purin-9-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 22838525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).