(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol

C15H21N5O5 — CID 59070007

IUPAC(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILES[2H]C([3H])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21N5O5/c1-23-5-9-11(21)12(22)15(25-9)20-7-18-10-13(16-6-17-14(10)20)19-8-2-3-24-4-8/h6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19)/t8-,9-,11-,12-,15-/m1/s1/i1TD/t1?,8-,9-,11-,12-,15-
InChIKeyIFBKOTXAKILWJK-DVPKIHSWSA-N
MW354.38 g/mol
LogP-0.71
Rot. Bonds6

About (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol (PubChem CID 59070007) has the molecular formula C15H21N5O5 and a molecular weight of 354.38 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
PubChem CID59070007
Molecular FormulaC15H21N5O5
Molecular Weight354.38 g/mol
Exact Mass354.17
IUPAC Name(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
SMILES[2H]C([3H])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21N5O5/c1-23-5-9-11(21)12(22)15(25-9)20-7-18-10-13(16-6-17-14(10)20)19-8-2-3-24-4-8/h6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19)/t8-,9-,11-,12-,15-/m1/s1/i1TD/t1?,8-,9-,11-,12-,15-
InChIKeyIFBKOTXAKILWJK-DVPKIHSWSA-N
XLogP-0.71
TPSA123.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 134692763
[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl N-methylcarbamate
CID 59960646
[(2R,3R,4R,5R)-4-acetyloxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-acetyloxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate;deuteriooxymethane;(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol;[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-3-yl] acetate;[(2R,3R,4R,5R)-4-hydroxy-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(tritiomethyl)oxolan-3-yl] acetate;[(2R,3S,4R,5R)-4-hydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2-(tritiomethyl)oxolan-3-yl] acetate
CID 159871455
(2R,3R,4R,5R)-2-[(5-methyl-1,2-oxazol-3-yl)oxymethyl]-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol
CID 66696720
O-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-propan-2-ylcarbamothioate
CID 20592028
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclobutylcarbamothioate
CID 10204270
(2R,3S,4R,5R)-2-[(2-fluorophenoxy)methyl]-5-[6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol
CID 11384911
(2R,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(oxolan-3-ylamino)purin-9-yl]oxolane-3,4-diol;prop-1-en-2-olate
CID 86590484
O-[[3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 59882873
O-[[(2R,3S,4R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl] N-cyclohexylcarbamothioate
CID 10162723
2-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methoxycarbonylamino]acetic acid
CID 20592011
1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolan-2-yl]methyl]-3-methylurea
CID 70012053

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol (CID 59070007) is (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol is [2H]C([3H])OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is IFBKOTXAKILWJK-DVPKIHSWSA-N. The full InChI is InChI=1S/C15H21N5O5/c1-23-5-9-11(21)12(22)15(25-9)20-7-18-10-13(16-6-17-14(10)20)19-8-2-3-24-4-8/h6-9,11-12,15,21-22H,2-5H2,1H3,(H,16,17,19)/t8-,9-,11-,12-,15-/m1/s1/i1TD/t1?,8-,9-,11-,12-,15-.
What are the key properties of (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 354.38 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[deuterio(tritio)methoxy]methyl]-5-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 59070007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).